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

• ChemBase编号: 758926
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CCC(O)(CO)CCC2)cn1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c26-16-22(27)9-4-11-25(12-10-22)15-17-13-23-21(24-14-17)20-8-3-6-18-5-1-2-7-19(18)20/h1-3,5-8,13-14,26-27H,4,9-12,15-16H2
• InChIKey: UHJHUDGFUXZUSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8364315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41002563
• LogD (pH = 7.4): 1.3810806
• Log P: 2.261019
• 摩尔折射率: 117.6771 cm^3
• 极化性: 43.13909 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.49
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4