(6S)-6-N-(1-{[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino}-2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

• ChemBase编号: 176856
• 分子式: C20H32N6S2
• 平均质量: 420.63828
• 单一同位素质量: 420.21298705
• SMILES: C1c2nc(sc2C[C@H](C1)NCC(C(N[C@H]1CCc2nc(sc2C1)N)CC)C)N
• Canonical SMILES: CCC(C(CN[C@H]1CCc2c(C1)sc(n2)N)C)N[C@H]1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C20H32N6S2/c1-3-14(24-13-5-7-16-18(9-13)28-20(22)26-16)11(2)10-23-12-4-6-15-17(8-12)27-19(21)25-15/h11-14,23-24H,3-10H2,1-2H3,(H2,21,25)(H2,22,26)/t11?,12-,13-,14?/m0/s1
• InChIKey: FDILCXYULUBXSL-QPPOZKHWSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-6-N-(1-{[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino}-2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• IUPAC传统名: (6S)-6-N-(1-{[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino}-2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• 别名: (6S)-6-N-[3-[(6S)-2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1-ethyl-2-methylpropyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine; (R/S)-Pramipexole C-C Dimer Impurity (mixture of diastereomers)

登记号

• PubChem SID: 164232766
• PubChem CID: 71751734

理论计算性质

• Acid pKa: 17.359976
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.2101457
• LogD (pH = 7.4): -1.3153266
• Log P: 3.0767603
• 摩尔折射率: 117.2448 cm^3
• 极化性: 44.79979 Å^3
• 极化表面积: 101.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P700765

Pramipexole (P700750) impurity.