N-cyclopentyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 537762
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nc(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)cnc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cncc(n1)c1cc(NC2CCCC2)nc2c1cc[nH]2)N1CCCC1
• InChI: InChI=1S/C21H24N6O/c28-21(27-9-3-4-10-27)18-13-22-12-17(25-18)16-11-19(24-14-5-1-2-6-14)26-20-15(16)7-8-23-20/h7-8,11-14H,1-6,9-10H2,(H2,23,24,26)
• InChIKey: LKFIYQCVTAAJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.819004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2623947
• LogD (pH = 7.4): 2.3301654
• Log P: 2.331106
• 摩尔折射率: 108.3519 cm^3
• 极化性: 42.237457 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4