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

• ChemBase编号: 731194
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• 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/C18H18N6OS/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/h3-6,9-10H,2,7-8H2,1H3,(H2,19,23)(H,20,25)
• InChIKey: MTIWCEPPOSPXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-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): 2.0585349
• LogD (pH = 7.4): 2.0938258
• Log P: 2.0942962
• 摩尔折射率: 100.268 cm^3
• 极化性: 39.23252 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: 1.7
• LOG S: -5.09
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5