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

• ChemBase编号: 590467
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)NC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C17H17N5O2/c1-9(14-20-12-4-2-3-5-13(12)21-14)19-16(23)11-8-18-15(10-6-7-10)22-17(11)24/h2-5,8-10H,6-7H2,1H3,(H,19,23)(H,20,21)(H,18,22,24)
• InChIKey: USGGTCVZXUVKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 0.81765926
• LogD (pH = 7.4): 0.91500115
• Log P: 0.9273508
• 摩尔折射率: 86.8861 cm^3
• 极化性: 34.503593 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.946406
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: 0.3
• LOG S: -3.12
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4