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

• ChemBase编号: 524442
• 分子式: C16H22N8OS
• 平均质量: 374.46388
• 单一同位素质量: 374.16372836
• SMILES: n1(c(nc2c1ncc(C(=O)NCCSc1n(c(nn1)C)CC)c2)N)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cnc3c(c2)nc(n3CC)N)nnc1C
• InChI: InChI=1S/C16H22N8OS/c1-4-23-10(3)21-22-16(23)26-7-6-18-14(25)11-8-12-13(19-9-11)24(5-2)15(17)20-12/h8-9H,4-7H2,1-3H3,(H2,17,20)(H,18,25)
• InChIKey: IOIDFVINHXLVHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362367
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36243397
• LogD (pH = 7.4): 0.3980728
• Log P: 0.3985477
• 摩尔折射率: 104.3397 cm^3
• 极化性: 38.351597 Å^3
• 极化表面积: 116.54 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: 0.5
• LOG S: -3.4
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 7