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

• ChemBase编号: 725288
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1nc(no1)CC)CC)c2)N)CC
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1cnc2c(c1)nc(n2CC)N)CC
• InChI: InChI=1S/C16H21N7O2/c1-4-12-20-13(25-21-12)9-22(5-2)15(24)10-7-11-14(18-8-10)23(6-3)16(17)19-11/h7-8H,4-6,9H2,1-3H3,(H2,17,19)
• InChIKey: ZHZHHLMNSRDWPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3488295
• LogD (pH = 7.4): 1.3840873
• Log P: 1.3845572
• 摩尔折射率: 94.0106 cm^3
• 极化性: 34.553974 Å^3
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.21
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 6