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

• ChemBase编号: 434567
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c1(nc(n[nH]1)N)C(=O)N1Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)c1nc(N)nc2c1CN(C2C)C(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C17H18N8O/c1-8-4-3-5-10(6-8)13-11-7-25(9(2)12(11)20-16(18)21-13)15(26)14-22-17(19)24-23-14/h3-6,9H,7H2,1-2H3,(H2,18,20,21)(H3,19,22,23,24)
• InChIKey: PSTRQRGSXDLEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-1,2,4-triazol-3-amine
• IUPAC传统名: 5-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-1,2,4-triazol-3-amine
• 别名: 6-[(3-amino-1H-1,2,4-triazol-5-yl)carbonyl]-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: 7.7861915
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.7116365
• LogD (pH = 7.4): 1.5698975
• Log P: 1.7150909
• 摩尔折射率: 100.1699 cm^3
• 极化性: 36.689247 Å^3
• 极化表面积: 139.7 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: 3
• Log P: -0.02
• LOG S: -3.05
• 极化表面积: 139.7 Å^2
• 可自由旋转的化学键: 2