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

• ChemBase编号: 317052
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1nccs1)CCO)c2)N)CC
• Canonical SMILES: OCCN(C(=O)c1cnc2c(c1)nc(n2CC)N)Cc1nccs1
• InChI: InChI=1S/C15H18N6O2S/c1-2-21-13-11(19-15(21)16)7-10(8-18-13)14(23)20(4-5-22)9-12-17-3-6-24-12/h3,6-8,22H,2,4-5,9H2,1H3,(H2,16,19)
• InChIKey: MZGPIRVQLMHQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12636295
• LogD (pH = 7.4): -0.09104622
• Log P: -0.09057554
• 摩尔折射率: 90.8953 cm^3
• 极化性: 34.2509 Å^3
• 极化表面积: 110.16 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: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.49
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 6