N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 667281
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(c1ncc(c(=O)[nH]1)C(=O)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H19N5O2/c1-10(2)15-19-9-11(17(24)22-15)16(23)18-8-7-14-20-12-5-3-4-6-13(12)21-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,23)(H,20,21)(H,19,22,24)
• InChIKey: OZLZSCJQMHGDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-isopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.952791
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8324816
• LogD (pH = 7.4): 1.0448815
• Log P: 1.0593252
• 摩尔折射率: 88.8938 cm^3
• 极化性: 35.231144 Å^3
• 极化表面积: 99.24 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: 0.52
• LOG S: -2.02
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5