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

• ChemBase编号: 503238
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: N1(C(=O)c2ncncc2)Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: Nc1nc2c(c(n1)c1cccc(c1)C)CN(C2C)C(=O)c1ccncn1
• InChI: InChI=1S/C19H18N6O/c1-11-4-3-5-13(8-11)17-14-9-25(12(2)16(14)23-19(20)24-17)18(26)15-6-7-21-10-22-15/h3-8,10,12H,9H2,1-2H3,(H2,20,23,24)
• InChIKey: IXQWCGXTIFWSQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.3408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3310952
• LogD (pH = 7.4): 2.3323455
• Log P: 2.3323615
• 摩尔折射率: 99.4771 cm^3
• 极化性: 37.82341 Å^3
• 极化表面积: 97.89 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.43
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 2