2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 851576
• 分子式: C18H18Cl2N4O3
• 平均质量: 409.26652
• 单一同位素质量: 408.07559582
• SMILES: c1(C(=O)N[C@@H]2C(=O)NCCCC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H18Cl2N4O3/c19-12-4-3-5-13(20)10(12)8-15-22-9-11(17(26)24-15)16(25)23-14-6-1-2-7-21-18(14)27/h3-5,9,14H,1-2,6-8H2,(H,21,27)(H,23,25)(H,22,24,26)/t14-/m0/s1
• InChIKey: DSYUXAXIYACRPL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.852079
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.437276
• LogD (pH = 7.4): 3.4371295
• Log P: 3.4372783
• 摩尔折射率: 102.6385 cm^3
• 极化性: 38.755764 Å^3
• 极化表面积: 104.21 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: 3
• Log P: 1.43
• LOG S: -3.4
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 4