2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 849293
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)Cl)OC)C)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1cnc(nc1c1ccccc1)N)C)Cl
• InChI: InChI=1S/C20H19ClN4O2/c1-25(12-14-10-15(21)8-9-17(14)27-2)19(26)16-11-23-20(22)24-18(16)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,22,23,24)
• InChIKey: WOSFTGJQSVJRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(5-chloro-2-methoxybenzyl)-N-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.806095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4002802
• LogD (pH = 7.4): 3.4014947
• Log P: 3.4015102
• 摩尔折射率: 106.8853 cm^3
• 极化性: 41.112476 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.14
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5