N-[2-(pyrrolidin-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 846663
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c12C(C(=O)NCCN3CCCC3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCN1CCCC1
• InChI: InChI=1S/C13H21N5O/c19-13(15-5-8-18-6-1-2-7-18)12-11-10(3-4-14-12)16-9-17-11/h9,12,14H,1-8H2,(H,15,19)(H,16,17)
• InChIKey: UKGOCTMJEKEZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidin-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(pyrrolidin-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(1-pyrrolidinyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.887159
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.657666
• LogD (pH = 7.4): -1.9835956
• Log P: -0.93872184
• 摩尔折射率: 73.2952 cm^3
• 极化性: 28.288076 Å^3
• 极化表面积: 73.05 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: 4
• 质子供体: 3
• Log P: -1.84
• LOG S: -0.86
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4