5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 549047
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(sc(C(=O)NC)cc1)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: CNC(=O)c1ccc(s1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4OS/c1-19-18(23)15-7-6-14(24-15)13-10-16(21-11-4-2-3-5-11)22-17-12(13)8-9-20-17/h6-11H,2-5H2,1H3,(H,19,23)(H2,20,21,22)
• InChIKey: NREVPNVIXDZXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylthiophene-2-carboxamide
• 别名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.209057
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1215963
• LogD (pH = 7.4): 3.27253
• Log P: 3.2748642
• 摩尔折射率: 97.646 cm^3
• 极化性: 37.89027 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.33
• LOG S: -4.53
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4