N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 340020
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H19N5O3/c1-11-19-12(10-16(24)20-11)6-8-18-15(23)7-9-22-14-5-3-2-4-13(14)21-17(22)25/h2-5,10H,6-9H2,1H3,(H,18,23)(H,21,25)(H,19,20,24)
• InChIKey: BOUXNUDNAHKIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.957302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7119837
• LogD (pH = 7.4): 1.7119849
• Log P: 1.7119968
• 摩尔折射率: 92.9865 cm^3
• 极化性: 34.403736 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.99
• LOG S: -2.15
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 6