2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 496490
• 分子式: C18H20Cl2N4O2
• 平均质量: 395.283
• 单一同位素质量: 394.09633126
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C18H20Cl2N4O2/c1-23-7-6-11(10-23)24(2)18(26)13-9-21-16(22-17(13)25)8-12-14(19)4-3-5-15(12)20/h3-5,9,11H,6-8,10H2,1-2H3,(H,21,22,25)
• InChIKey: WPBXZHVCDFYDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.866976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3254075
• LogD (pH = 7.4): 3.0800374
• Log P: 3.696095
• 摩尔折射率: 103.4301 cm^3
• 极化性: 38.997105 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.84
• LOG S: -3.65
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4