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

• ChemBase编号: 338316
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(ncc(CN2CCC(O)(CO)CCC2)cn1)c1ncccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H22N4O2/c22-13-17(23)5-3-8-21(9-6-17)12-14-10-19-16(20-11-14)15-4-1-2-7-18-15/h1-2,4,7,10-11,22-23H,3,5-6,8-9,12-13H2
• InChIKey: RXTTZQOTOGWPPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836431
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2246876
• LogD (pH = 7.4): -0.43475863
• Log P: 0.4134951
• 摩尔折射率: 98.698 cm^3
• 极化性: 34.691387 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -0.15
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4