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

• ChemBase编号: 621571
• 分子式: C15H19N7OS2
• 平均质量: 377.48766
• 单一同位素质量: 377.10925026
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCSc1sc(nn1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H19N7OS2/c1-3-22-12-11(19-14(22)16)7-10(8-18-12)13(23)17-5-4-6-24-15-21-20-9(2)25-15/h7-8H,3-6H2,1-2H3,(H2,16,19)(H,17,23)
• InChIKey: WVZMWGKLNBEJTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373521
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.85223395
• LogD (pH = 7.4): 0.8874294
• Log P: 0.8878987
• 摩尔折射率: 101.566 cm^3
• 极化性: 37.60127 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.85
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 7