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

• ChemBase编号: 418405
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2Cc3c(nc(nc3c3ccc(cc3)OC)N)C2)n(nc(c1)C)CC
• Canonical SMILES: COc1ccc(cc1)c1nc(N)nc2c1CN(C2)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C20H22N6O2/c1-4-26-17(9-12(2)24-26)19(27)25-10-15-16(11-25)22-20(21)23-18(15)13-5-7-14(28-3)8-6-13/h5-9H,4,10-11H2,1-3H3,(H2,21,22,23)
• InChIKey: ITMHOSKIQUBAGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.35979
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.464221
• LogD (pH = 7.4): 1.466179
• Log P: 1.4662039
• 摩尔折射率: 118.2339 cm^3
• 极化性: 40.696938 Å^3
• 极化表面积: 99.16 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.14
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4