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

• ChemBase编号: 526330
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12c(nc(nc1c1cc(ccc1)C)N)C(N(C2)Cc1[nH]c(nc1C)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)CN1Cc2c(C1C)nc(nc2c1cccc(c1)C)N)C
• InChI: InChI=1S/C21H26N6/c1-5-18-23-13(3)17(24-18)11-27-10-16-19(14(27)4)25-21(22)26-20(16)15-8-6-7-12(2)9-15/h6-9,14H,5,10-11H2,1-4H3,(H,23,24)(H2,22,25,26)
• InChIKey: KVQABBFVQMEPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-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: 14.457003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7671257
• LogD (pH = 7.4): 3.1406627
• Log P: 3.2699277
• 摩尔折射率: 109.3471 cm^3
• 极化性: 42.35427 Å^3
• 极化表面积: 83.72 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: 2
• Log P: 3.07
• LOG S: -3.45
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4