7-methyl-6-(3-methyl-1H-pyrazole-5-carbonyl)-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 454783
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)c2[nH]nc(c2)C)Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: Nc1nc2c(c(n1)c1cccc(c1)C)CN(C2C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C19H20N6O/c1-10-5-4-6-13(7-10)17-14-9-25(12(3)16(14)21-19(20)22-17)18(26)15-8-11(2)23-24-15/h4-8,12H,9H2,1-3H3,(H,23,24)(H2,20,21,22)
• InChIKey: HWPDPFNIMVVBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-(3-methyl-1H-pyrazole-5-carbonyl)-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 7-methyl-6-(5-methyl-2H-pyrazole-3-carbonyl)-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 7-methyl-4-(3-methylphenyl)-6-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 9.832198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2241318
• LogD (pH = 7.4): 2.2239957
• Log P: 2.2255769
• 摩尔折射率: 101.3412 cm^3
• 极化性: 38.18227 Å^3
• 极化表面积: 100.79 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: 2
• Log P: 0.6
• LOG S: -2.25
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2