2-amino-3-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 830878
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc3c(s1)CCCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H20N6OS/c1-2-23-15-12(22-17(23)18)7-10(8-19-15)16(24)20-9-14-21-11-5-3-4-6-13(11)25-14/h7-8H,2-6,9H2,1H3,(H2,18,22)(H,20,24)
• InChIKey: XQAMXYMXMZYVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.92
• LOG S: -4.17
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 96.7028 cm^3
• 极化性: 36.38317 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.090917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7983967
• LogD (pH = 7.4): 1.8339857
• Log P: 1.83446