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

• ChemBase编号: 780100
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCc1nc(c(s1)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H22N6OS/c1-4-23-15-13(22-17(23)18)8-12(9-20-15)16(24)19-7-5-6-14-21-10(2)11(3)25-14/h8-9H,4-7H2,1-3H3,(H2,18,22)(H,19,24)
• InChIKey: ZOGCXGYQNQIUAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6418558
• LogD (pH = 7.4): 1.6782705
• Log P: 1.6787553
• 摩尔折射率: 98.8085 cm^3
• 极化性: 37.101837 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -4.28
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6