2-methyl-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 841836
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)C(CN2CCCC2)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)nc(nc2)c1ccccc1)C(CN1CCCC1)C
• InChI: InChI=1S/C20H24N4O/c1-15(12-23-9-5-6-10-23)20(25)24-13-17-11-21-19(22-18(17)14-24)16-7-3-2-4-8-16/h2-4,7-8,11,15H,5-6,9-10,12-14H2,1H3
• InChIKey: HLCTUYXOVNBTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 6-(2-methyl-3-pyrrolidin-1-ylpropanoyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96822476
• LogD (pH = 7.4): 0.3306972
• Log P: 2.5526972
• 摩尔折射率: 109.2236 cm^3
• 极化性: 38.51008 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.41
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4