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

• ChemBase编号: 613644
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: n1c(ncc(CN2CCC(O)(CO)CCC2)c1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C14H23N3O3/c1-20-10-13-15-7-12(8-16-13)9-17-5-2-3-14(19,11-18)4-6-17/h7-8,18-19H,2-6,9-11H2,1H3
• InChIKey: OQOQRRUAGYCYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[2-(methoxymethyl)-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): -3.0492024
• LogD (pH = 7.4): -1.3238459
• Log P: -0.8127603
• 摩尔折射率: 76.8936 cm^3
• 极化性: 29.698915 Å^3
• 极化表面积: 78.71 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: 6
• 质子供体: 2
• Log P: -1.83
• LOG S: 0.55
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5