4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-N-(2-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 368500
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(C(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2)Nc1ccccc1C
• InChI: InChI=1S/C19H24N6O2/c1-13-4-2-3-5-14(13)23-19(27)25-10-8-24(9-11-25)18(26)17-16-15(6-7-20-17)21-12-22-16/h2-5,12,17,20H,6-11H2,1H3,(H,21,22)(H,23,27)
• InChIKey: YNBSFGHYAPNDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-N-(2-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-N-(2-methylphenyl)piperazine-1-carboxamide
• 别名: N-(2-methylphenyl)-4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.810427
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9127039
• LogD (pH = 7.4): 0.24983183
• Log P: 0.35564652
• 摩尔折射率: 103.1261 cm^3
• 极化性: 38.624947 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.74
• LOG S: -2.56
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 2