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

• ChemBase编号: 501661
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1(c(nc2c1ncc(C(=O)N(CCc1c(ncs1)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H20N6OS/c1-4-22-14-12(20-16(22)17)7-11(8-18-14)15(23)21(3)6-5-13-10(2)19-9-24-13/h7-9H,4-6H2,1-3H3,(H2,17,20)
• InChIKey: WQWNPFXLXXPKNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0428911
• LogD (pH = 7.4): 1.0783582
• Log P: 1.0788308
• 摩尔折射率: 94.517 cm^3
• 极化性: 35.344658 Å^3
• 极化表面积: 89.93 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: 1
• Log P: -0.07
• LOG S: -2.88
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5