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

• ChemBase编号: 758623
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c1(nc(c2c(n1)CCC2)NC)c1c2c([nH]cc2)ncc1
• Canonical SMILES: CNc1nc(nc2c1CCC2)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C15H15N5/c1-16-13-11-3-2-4-12(11)19-15(20-13)10-6-8-18-14-9(10)5-7-17-14/h5-8H,2-4H2,1H3,(H,17,18)(H,16,19,20)
• InChIKey: WSIKSHFVXSIFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-2-(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: 14.79091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3793383
• LogD (pH = 7.4): 2.6935122
• Log P: 2.6994526
• 摩尔折射率: 89.9803 cm^3
• 极化性: 30.09443 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.4
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 2