N-cyclopentyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 637294
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2n(nc1)cccn2)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: C1CCC(C1)Nc1cc(c2c(n1)[nH]cc2)c1cnn2c1nccc2
• InChI: InChI=1S/C18H18N6/c1-2-5-12(4-1)22-16-10-14(13-6-8-19-17(13)23-16)15-11-21-24-9-3-7-20-18(15)24/h3,6-12H,1-2,4-5H2,(H2,19,22,23)
• InChIKey: DZWPAMOQNAYLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-pyrazolo[1,5-a]pyrimidin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.976597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8623576
• LogD (pH = 7.4): 2.969129
• Log P: 2.9706872
• 摩尔折射率: 104.7125 cm^3
• 极化性: 36.627968 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -4.37
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 3