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

• ChemBase编号: 724376
• 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)NCc1ccncc1)[nH]cc2
• Canonical SMILES: n1ccc(cc1)CNc1cc(c2ncnc3c2CCC3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H18N6/c1-2-15-17(3-1)24-12-25-19(15)16-10-18(26-20-14(16)6-9-22-20)23-11-13-4-7-21-8-5-13/h4-10,12H,1-3,11H2,(H2,22,23,26)
• InChIKey: ASPUYYSMOYEBCY-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-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5477636
• LogD (pH = 7.4): 2.783466
• Log P: 2.7870007
• 摩尔折射率: 101.7891 cm^3
• 极化性: 39.480755 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

Provided by Chembridge

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