4-[(dimethylamino)methyl]-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}azepan-4-ol

• ChemBase编号: 863867
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: c1(ncc(CN2CCC(CN(C)C)(O)CCC2)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C17H30N4OS/c1-4-10-23-16-18-11-15(12-19-16)13-21-8-5-6-17(22,7-9-21)14-20(2)3/h11-12,22H,4-10,13-14H2,1-3H3
• InChIKey: GHVUHWGHLOLMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[2-(propylthio)-5-pyrimidinyl]methyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7172968
• LogD (pH = 7.4): -0.68978447
• Log P: 1.8515233
• 摩尔折射率: 99.5693 cm^3
• 极化性: 38.49662 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.68
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7