2-amino-4-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 384844
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C(=O)(c1c(nc(nc1)N)C)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C19H19N5O/c1-12-5-3-4-6-15(12)17(14-7-9-21-10-8-14)24-18(25)16-11-22-19(20)23-13(16)2/h3-11,17H,1-2H3,(H,24,25)(H2,20,22,23)
• InChIKey: RYAAQRZQFVWGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-amino-4-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.147634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8014244
• LogD (pH = 7.4): 1.9081559
• Log P: 1.9097443
• 摩尔折射率: 97.715 cm^3
• 极化性: 36.165024 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.48
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4