2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 327603
• 分子式: C19H21Cl2N3O3
• 平均质量: 410.29434
• 单一同位素质量: 409.09599691
• SMILES: c1(C(=O)N(CC2(CO)CCC2)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C19H21Cl2N3O3/c1-24(10-19(11-25)6-3-7-19)18(27)13-9-22-16(23-17(13)26)8-12-14(20)4-2-5-15(12)21/h2,4-5,9,25H,3,6-8,10-11H2,1H3,(H,22,23,26)
• InChIKey: AQQVZMYSOCGNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.858784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.082198
• LogD (pH = 7.4): 4.0820537
• Log P: 4.0822005
• 摩尔折射率: 105.5602 cm^3
• 极化性: 39.96112 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 1.93
• LOG S: -3.84
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6