2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 782457
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)Cc1c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N6O/c1-10-12(11(2)21-17(18)20-10)9-16(24)19-8-7-15-22-13-5-3-4-6-14(13)23-15/h3-6H,7-9H2,1-2H3,(H,19,24)(H,22,23)(H2,18,20,21)
• InChIKey: YVCATXALNGPYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.80567
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.13984716
• LogD (pH = 7.4): 0.5312342
• Log P: 0.5377281
• 摩尔折射率: 92.1277 cm^3
• 极化性: 35.684883 Å^3
• 极化表面积: 109.58 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: 3
• Log P: 0.61
• LOG S: -2.09
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5