2-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 554410
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(nc2c1CNC2)C)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)C(=O)N2CCCC2)c2c(n1)CNC2
• InChI: InChI=1S/C19H23N5O/c1-13-22-17-12-20-11-16(17)18(23-13)21-10-14-4-6-15(7-5-14)19(25)24-8-2-3-9-24/h4-7,20H,2-3,8-12H2,1H3,(H,21,22,23)
• InChIKey: MFOFWHTYUNRUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[4-(1-pyrrolidinylcarbonyl)benzyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.239958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3847445
• LogD (pH = 7.4): 1.216231
• Log P: 1.5281947
• 摩尔折射率: 100.1598 cm^3
• 极化性: 36.813396 Å^3
• 极化表面积: 70.15 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: -0.2
• LOG S: -2.8
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4