4-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 348506
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(=O)n(C2=CCN(c3cc(C(=O)NC(C)C)ncc3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H23N5O2/c1-14(2)23-20(27)18-13-16(7-10-22-18)25-11-8-15(9-12-25)26-19-6-4-3-5-17(19)24-21(26)28/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: NQJNQAHYAJRKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-4-[4-(2-oxo-3H-1,3-benzodiazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxamide
• 别名: N-isopropyl-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydro-2H-1,4'-bipyridine-2'-carboxamide

理论计算性质

JChem

• Acid pKa: 12.711752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9608483
• LogD (pH = 7.4): 2.0198433
• Log P: 2.0206573
• 摩尔折射率: 111.0569 cm^3
• 极化性: 40.19601 Å^3
• 极化表面积: 77.57 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: 3
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.27
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4