2-amino-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 663756
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(nc(cc1C(=O)Nc1cc(C(=O)Nc2c(CC)cccc2)ccc1)C)N
• Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(c1)NC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H21N5O2/c1-3-14-7-4-5-10-17(14)25-19(27)15-8-6-9-16(12-15)24-20(28)18-11-13(2)23-21(22)26-18/h4-12H,3H2,1-2H3,(H,24,28)(H,25,27)(H2,22,23,26)
• InChIKey: DLLRWRUPHTZQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.494051
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5584953
• LogD (pH = 7.4): 3.5585415
• Log P: 3.5585756
• 摩尔折射率: 112.2974 cm^3
• 极化性: 40.274208 Å^3
• 极化表面积: 110.0 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: 3
• Log P: 2.66
• LOG S: -4.21
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5