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

• ChemBase编号: 858322
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(nc(c2c(n1)CCC2)NC)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: CNc1nc(nc2c1CCC2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H21N7/c1-22-19-15-5-2-6-17(15)26-21(28-19)16-10-18(27-20-14(16)7-9-24-20)25-12-13-4-3-8-23-11-13/h3-4,7-11H,2,5-6,12H2,1H3,(H,22,26,28)(H2,24,25,27)
• InChIKey: JRRUKOLSIUKHML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627788
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9797645
• LogD (pH = 7.4): 3.3676744
• Log P: 3.374514
• 摩尔折射率: 122.9433 cm^3
• 极化性: 41.761997 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.56
• LOG S: -2.79
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5