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

• ChemBase编号: 606752
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1c2[nH]ccc2ccc1NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCNc2ccc3c(n2)[nH]cc3)nc2c1CCC2
• InChI: InChI=1S/C17H19N5/c1-11-13-3-2-4-14(13)21-16(20-11)8-10-18-15-6-5-12-7-9-19-17(12)22-15/h5-7,9H,2-4,8,10H2,1H3,(H2,18,19,22)
• InChIKey: ALAPXOLXUIKHSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.506654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2302537
• LogD (pH = 7.4): 2.909259
• Log P: 2.9318447
• 摩尔折射率: 87.9834 cm^3
• 极化性: 32.92633 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.6
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4