1-{6-hydroxy-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 351387
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H19N5O3/c1-12(23)21-5-6-22(11-15(24)10-21)17(25)14-8-19-16(20-9-14)13-3-2-4-18-7-13/h2-4,7-9,15,24H,5-6,10-11H2,1H3
• InChIKey: NFNLTQYGZNSOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.085989
• LogD (pH = 7.4): -1.0777802
• Log P: -1.0776743
• 摩尔折射率: 101.1321 cm^3
• 极化性: 34.78737 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.95
• LOG S: -1.33
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 2