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

• ChemBase编号: 594728
• 分子式: C19H22Cl2N4O2
• 平均质量: 409.30958
• 单一同位素质量: 408.11198132
• SMILES: c1(C(=O)N(C2CCN(CC2)C)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C19H22Cl2N4O2/c1-24-8-6-12(7-9-24)25(2)19(27)14-11-22-17(23-18(14)26)10-13-15(20)4-3-5-16(13)21/h3-5,11-12H,6-10H2,1-2H3,(H,22,23,26)
• InChIKey: WDOVXTFQIKUGQK-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-methylpiperidin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-methyl-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.897031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9037579
• LogD (pH = 7.4): 2.685299
• Log P: 3.7691503
• 摩尔折射率: 108.2955 cm^3
• 极化性: 40.828278 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: 2.23
• LOG S: -4.09
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4