2-amino-3-ethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 419184
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: n1(c(nc2c1ncc(C(=O)NCCN1C(=O)NCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C14H19N7O2/c1-2-21-11-10(19-13(21)15)7-9(8-18-11)12(22)16-3-5-20-6-4-17-14(20)23/h7-8H,2-6H2,1H3,(H2,15,19)(H,16,22)(H,17,23)
• InChIKey: VNOXHMRPEBTNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.48205
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1520983
• LogD (pH = 7.4): -1.116907
• Log P: -1.1164374
• 摩尔折射率: 84.453 cm^3
• 极化性: 31.55943 Å^3
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.12
• LOG S: -2.17
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 5