2-cyclopropyl-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 386439
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C20H26N4O/c1-13-7-5-6-8-16(13)18(24(3)4)12-22-20(25)17-11-21-19(15-9-10-15)23-14(17)2/h5-8,11,15,18H,9-10,12H2,1-4H3,(H,22,25)
• InChIKey: YCAMVFXVNKZGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5344515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.017660169
• LogD (pH = 7.4): 1.8090698
• Log P: 2.771133
• 摩尔折射率: 100.6556 cm^3
• 极化性: 38.10655 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.64
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6