2-amino-6-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-4-carboxamide

• ChemBase编号: 457664
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N(C(=O)c1nc(nc(c1)C)N)C(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H19N5O/c1-12-3-5-14(6-4-12)17(15-7-9-21-10-8-15)24-18(25)16-11-13(2)22-19(20)23-16/h3-11,17H,1-2H3,(H,24,25)(H2,20,22,23)
• InChIKey: INBLIQIFCMDKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-methyl-N-[(4-methylphenyl)(4-pyridinyl)methyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.190423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.188254
• LogD (pH = 7.4): 2.2940187
• Log P: 2.2955947
• 摩尔折射率: 97.343 cm^3
• 极化性: 36.168797 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: 2.49
• LOG S: -4.79
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4