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

• ChemBase编号: 585307
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(C(=O)N)ccc(n1)C)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: Cc1ccc(c(n1)c1cc(NC2CCCC2)nc2c1cc[nH]2)C(=O)N
• InChI: InChI=1S/C19H21N5O/c1-11-6-7-14(18(20)25)17(22-11)15-10-16(23-12-4-2-3-5-12)24-19-13(15)8-9-21-19/h6-10,12H,2-5H2,1H3,(H2,20,25)(H2,21,23,24)
• InChIKey: XCEORLVPPQROLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286686
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3620927
• LogD (pH = 7.4): 2.4400544
• Log P: 2.4411488
• 摩尔折射率: 98.1379 cm^3
• 极化性: 38.260025 Å^3
• 极化表面积: 96.69 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: 3
• 质子供体: 3
• Log P: 2.68
• LOG S: -3.94
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4