2-(butylsulfanyl)-6-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]pyrimidin-4-amine

• ChemBase编号: 667331
• 分子式: C18H30N6S
• 平均质量: 362.536
• 单一同位素质量: 362.22526599
• SMILES: [C@]123[C@@](CN(c4nc(nc(c4)N)SCCCC)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1C[C@]23[C@@](C1)(CN(C3)C)CN(C2)C
• InChI: InChI=1S/C18H30N6S/c1-4-5-6-25-16-20-14(19)7-15(21-16)24-12-17-8-22(2)9-18(17,13-24)11-23(3)10-17/h7H,4-6,8-13H2,1-3H3,(H2,19,20,21)/t17-,18+
• InChIKey: HIWAXRAHQNQRQV-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0~1,5~]undec-3-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.600943
• LogD (pH = 7.4): 0.21309264
• Log P: 2.2682
• 摩尔折射率: 108.4162 cm^3
• 极化性: 40.535217 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.24
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5