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

• ChemBase编号: 437301
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nc3c(s1)CCCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H22N6OS/c1-2-24-16-13(23-18(24)19)9-11(10-21-16)17(25)20-8-7-15-22-12-5-3-4-6-14(12)26-15/h9-10H,2-8H2,1H3,(H2,19,23)(H,20,25)
• InChIKey: YFQKLDRZQONZDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0350103
• LogD (pH = 7.4): 2.0709934
• Log P: 2.0714726
• 摩尔折射率: 101.4022 cm^3
• 极化性: 38.21746 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -4.69
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5