6-cyclopentanecarbonyl-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 332786
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)C2CCCC2)Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)c1nc(N)nc2c1CN(C2C)C(=O)C1CCCC1
• InChI: InChI=1S/C20H24N4O/c1-12-6-5-9-15(10-12)18-16-11-24(19(25)14-7-3-4-8-14)13(2)17(16)22-20(21)23-18/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3,(H2,21,22,23)
• InChIKey: PPRWPQWKWLGWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentanecarbonyl-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-cyclopentanecarbonyl-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-(cyclopentylcarbonyl)-7-methyl-4-(3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.340841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6835148
• LogD (pH = 7.4): 3.6847646
• Log P: 3.6847806
• 摩尔折射率: 99.1155 cm^3
• 极化性: 38.72213 Å^3
• 极化表面积: 72.11 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: 1
• Log P: 3.03
• LOG S: -4.24
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2