2-(butylsulfanyl)-6-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-amine

• ChemBase编号: 705967
• 分子式: C16H27N5S
• 平均质量: 321.48408
• 单一同位素质量: 321.19871689
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(c1nc(nc(c1)N)SCCCC)C2
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C16H27N5S/c1-4-5-6-22-16-18-14(17)7-15(19-16)21-9-12-11(8-20(2)3)13(12)10-21/h7,11-13H,4-6,8-10H2,1-3H3,(H2,17,18,19)/t11-,12-,13+
• InChIKey: BZXPTDXQAMEANJ-XYYAHUGASA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-{(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2375767
• LogD (pH = 7.4): 0.14438745
• Log P: 2.9093819
• 摩尔折射率: 97.3141 cm^3
• 极化性: 36.05348 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.12
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7