N-cyclopropyl-1-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)piperazine-2-carboxamide

• ChemBase编号: 674735
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1C(C(=O)NC2CC2)CNCC1)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCc1nc2c(n1C)nccc2)NC1CC1
• InChI: InChI=1S/C18H24N6O2/c1-23-15(22-13-3-2-8-20-17(13)23)6-7-16(25)24-10-9-19-11-14(24)18(26)21-12-4-5-12/h2-3,8,12,14,19H,4-7,9-11H2,1H3,(H,21,26)
• InChIKey: JXBFBFAXCXUGEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanoyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-2-piperazinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.78
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.39

JChem

• 摩尔折射率: 95.1259 cm^3
• 极化性: 37.611877 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.173199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3154588
• LogD (pH = 7.4): -0.90906304
• Log P: -0.7423841