N-cyclopentyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 745885
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12c(c3c4c(nc(c3)NC3CCCC3)[nH]cc4)ncnc1[nH]cc2
• Canonical SMILES: C1CCC(C1)Nc1cc(c2c(n1)[nH]cc2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H18N6/c1-2-4-11(3-1)23-15-9-14(12-5-7-20-18(12)24-15)16-13-6-8-19-17(13)22-10-21-16/h5-11H,1-4H2,(H,19,21,22)(H2,20,23,24)
• InChIKey: WMXGHOOILGITIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 13.870472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7193
• LogD (pH = 7.4): 3.2077136
• Log P: 3.2195244
• 摩尔折射率: 94.3283 cm^3
• 极化性: 37.34921 Å^3
• 极化表面积: 82.28 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: 3
• Log P: 2.86
• LOG S: -5.07
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 3