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

• ChemBase编号: 597619
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nnc(s1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H17N7OS/c1-3-21-12-10(18-14(21)15)6-9(7-17-12)13(22)16-5-4-11-20-19-8(2)23-11/h6-7H,3-5H2,1-2H3,(H2,15,18)(H,16,22)
• InChIKey: HJGXZASKEUKRLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1834836
• LogD (pH = 7.4): -0.14828809
• Log P: -0.14781882
• 摩尔折射率: 88.9692 cm^3
• 极化性: 32.687508 Å^3
• 极化表面积: 111.61 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: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.97
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5