(2S)-2-({2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidin-5-yl}formamido)-3-methylbutanamide

• ChemBase编号: 750129
• 分子式: C17H18Cl2N4O3
• 平均质量: 397.25582
• 单一同位素质量: 396.07559582
• SMILES: c1(C(=O)N[C@H](C(=O)N)C(C)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C17H18Cl2N4O3/c1-8(2)14(15(20)24)23-17(26)10-7-21-13(22-16(10)25)6-9-11(18)4-3-5-12(9)19/h3-5,7-8,14H,6H2,1-2H3,(H2,20,24)(H,23,26)(H,21,22,25)/t14-/m0/s1
• InChIKey: LZKPPPDMRYRYTD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidin-5-yl}formamido)-3-methylbutanamide
• IUPAC传统名: (2S)-2-({2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidin-5-yl}formamido)-3-methylbutanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-2-(2,6-dichlorobenzyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.853853
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.63027
• LogD (pH = 7.4): 3.630124
• Log P: 3.6302724
• 摩尔折射率: 99.344 cm^3
• 极化性: 37.63956 Å^3
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.9
• LOG S: -4.57
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 6