2-amino-3-ethyl-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 635143
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)NCC1CCNCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C15H22N6O/c1-2-21-13-12(20-15(21)16)7-11(9-18-13)14(22)19-8-10-3-5-17-6-4-10/h7,9-10,17H,2-6,8H2,1H3,(H2,16,20)(H,19,22)
• InChIKey: SWPCKYJRYLVXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.370104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.233151
• LogD (pH = 7.4): -2.5303063
• Log P: 0.023776997
• 摩尔折射率: 85.5327 cm^3
• 极化性: 32.5147 Å^3
• 极化表面积: 97.86 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: -0.32
• LOG S: -2.15
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 4