1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-6-ol

• ChemBase编号: 458455
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CC(O)CNCC2)cn1
• Canonical SMILES: OC1CNCCN(C1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H22N4O/c25-17-12-21-8-9-24(14-17)13-15-10-22-20(23-11-15)19-7-3-5-16-4-1-2-6-18(16)19/h1-7,10-11,17,21,25H,8-9,12-14H2
• InChIKey: BEZBYCQGCOXBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-6-ol
• 别名: 1-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.524662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7691718
• LogD (pH = 7.4): 0.08703512
• Log P: 2.1190646
• 摩尔折射率: 109.8442 cm^3
• 极化性: 40.39162 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.42
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3