2-amino-4-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 719781
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)c1c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C15H16N6O/c1-9-10(7-18-15(16)19-9)14(22)17-8-13-20-11-5-3-4-6-12(11)21(13)2/h3-7H,8H2,1-2H3,(H,17,22)(H2,16,18,19)
• InChIKey: VLZULPZFLLOAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-amino-4-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.025169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31644657
• LogD (pH = 7.4): 0.41149276
• Log P: 0.41285586
• 摩尔折射率: 83.6821 cm^3
• 极化性: 31.78817 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.5
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3