2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 435909
• 分子式: C15H16Cl2N4O2
• 平均质量: 355.21914
• 单一同位素质量: 354.06503113
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H16Cl2N4O2/c1-18-5-6-19-14(22)10-8-20-13(21-15(10)23)7-9-11(16)3-2-4-12(9)17/h2-4,8,18H,5-7H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: GODWVPAIWANKNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883808
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.19852996
• LogD (pH = 7.4): 0.94271857
• Log P: 2.9036722
• 摩尔折射率: 90.6721 cm^3
• 极化性: 34.222683 Å^3
• 极化表面积: 87.14 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: 2.06
• LOG S: -3.55
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6