2,5-dimethyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine

• ChemBase编号: 386731
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: N1(c2nc(ncc2C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1ncc(c(n1)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C18H17N5/c1-12-8-19-13(2)21-18(12)23-10-15-9-20-17(22-16(15)11-23)14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
• InChIKey: XTDWTGXNCYTQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• 别名: 6-(2,5-dimethylpyrimidin-4-yl)-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3365104
• LogD (pH = 7.4): 3.9378471
• Log P: 3.9556572
• 摩尔折射率: 101.8504 cm^3
• 极化性: 34.23965 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.38
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2