N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 717503
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H16N6O/c1-9(13-20-11-5-3-4-6-12(11)21-13)19-14(22)10-7-17-15(16-2)18-8-10/h3-9H,1-2H3,(H,19,22)(H,20,21)(H,16,17,18)
• InChIKey: BCNPABJGEFKHFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.400336
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8186292
• LogD (pH = 7.4): 0.92665553
• Log P: 0.92827797
• 摩尔折射率: 84.1812 cm^3
• 极化性: 31.945026 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 0.6
• LOG S: -1.87
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4