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

• ChemBase编号: 519426
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: c1(nc(nc2c1CNC2)C)NCCc1ccncc1
• Canonical SMILES: Cc1nc(NCCc2ccncc2)c2c(n1)CNC2
• InChI: InChI=1S/C14H17N5/c1-10-18-13-9-16-8-12(13)14(19-10)17-7-4-11-2-5-15-6-3-11/h2-3,5-6,16H,4,7-9H2,1H3,(H,17,18,19)
• InChIKey: JMFTYZVTVCTLOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.836212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2641098
• LogD (pH = 7.4): 0.6260583
• Log P: 0.94480723
• 摩尔折射率: 76.3451 cm^3
• 极化性: 28.211487 Å^3
• 极化表面积: 62.73 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: 0.22
• LOG S: 0.59
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4