3-[1-methyl-2-(methylcarbamoyl)-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-6-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 358857
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c2c(cc1C(=O)NC)CCN(C(=O)C1CN(C(=O)N)CCC1)C2)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H25N5O3/c1-19-15(23)13-8-11-5-7-21(10-14(11)20(13)2)16(24)12-4-3-6-22(9-12)17(18)25/h8,12H,3-7,9-10H2,1-2H3,(H2,18,25)(H,19,23)
• InChIKey: VXCQSRHQJYQUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-2-(methylcarbamoyl)-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-6-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[1-methyl-2-(methylcarbamoyl)-4H,5H,7H-pyrrolo[2,3-c]pyridine-6-carbonyl]piperidine-1-carboxamide
• 别名: 6-{[1-(aminocarbonyl)-3-piperidinyl]carbonyl}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.195361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0648141
• LogD (pH = 7.4): -1.0648137
• Log P: -1.0648137
• 摩尔折射率: 94.0873 cm^3
• 极化性: 35.05667 Å^3
• 极化表面积: 100.67 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: 3
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.04
• 极化表面积: 100.67 Å^2
• 可自由旋转的化学键: 2