4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 508482
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(c2c3c(ncn2)CCC3)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: c1ccc(nc1)CNc1nc2[nH]ccc2c(c1)c1ncnc2c1CCC2
• InChI: InChI=1S/C20H18N6/c1-2-8-21-13(4-1)11-23-18-10-16(14-7-9-22-20(14)26-18)19-15-5-3-6-17(15)24-12-25-19/h1-2,4,7-10,12H,3,5-6,11H2,(H2,22,23,26)
• InChIKey: AGSFNHPKNANSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

Provided by Chembridge

• LOG S: -2.07
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.96

JChem

• 摩尔折射率: 101.2669 cm^3
• 极化性: 39.481857 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.8345785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.738155
• LogD (pH = 7.4): 2.8665655
• Log P: 2.8684726