N-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 729180
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: c12nc(sc1CCCC2Nc1nc(nc2c1CCNCC2)C1CC1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C19H25N5S/c1-11-21-17-15(3-2-4-16(17)25-11)23-19-13-7-9-20-10-8-14(13)22-18(24-19)12-5-6-12/h12,15,20H,2-10H2,1H3,(H,22,23,24)
• InChIKey: KMOZDYCGFGFCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC传统名: N-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• 别名: 2-cyclopropyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.492144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.063966066
• LogD (pH = 7.4): 1.1351684
• Log P: 3.2565153
• 摩尔折射率: 101.9225 cm^3
• 极化性: 38.08939 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.82
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3