2-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 756389
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)C2CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N(C1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H19ClN4O/c22-18-9-5-4-8-15(18)13-26(16-10-11-16)20(27)17-12-24-21(23)25-19(17)14-6-2-1-3-7-14/h1-9,12,16H,10-11,13H2,(H2,23,24,25)
• InChIKey: YJUZZOMDBXPTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(2-chlorobenzyl)-N-cyclopropyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.799702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.023523
• LogD (pH = 7.4): 4.0247307
• Log P: 4.024746
• 摩尔折射率: 107.6333 cm^3
• 极化性: 41.561085 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5