2-amino-N-benzyl-4-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 368129
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)N(Cc2nc(ccc2)C)Cc2ccccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N(Cc1cccc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-7-6-10-17(23-14)13-25(12-16-8-4-3-5-9-16)19(26)18-11-22-20(21)24-15(18)2/h3-11H,12-13H2,1-2H3,(H2,21,22,24)
• InChIKey: UVUISEHWAVIFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-benzyl-4-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-benzyl-4-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-amino-N-benzyl-4-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.983697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6861025
• LogD (pH = 7.4): 1.7718657
• Log P: 1.773074
• 摩尔折射率: 101.9696 cm^3
• 极化性: 38.010124 Å^3
• 极化表面积: 85.0 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: 1
• Log P: 1.47
• LOG S: -1.69
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5