N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 628317
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1nc2n(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H19N5O2/c1-12-4-7-17-21-14(11-24(17)10-12)18(25)20-9-13-5-6-15-16(8-13)23(3)19(26)22(15)2/h4-8,10-11H,9H2,1-3H3,(H,20,25)
• InChIKey: HDNIGRPSAKALFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.632496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.710712
• LogD (pH = 7.4): 1.7196575
• Log P: 1.7197729
• 摩尔折射率: 99.3619 cm^3
• 极化性: 36.449883 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.62
• 极化表面积: 73.33 Å^2
• 可自由旋转的化学键: 3