4-methoxy-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-2-amine

• ChemBase编号: 853607
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n1c(N2Cc3c(nc(nc3)c3ccccc3)C2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C17H16N6O/c1-24-15-7-14(21-17(18)22-15)23-9-12-8-19-16(20-13(12)10-23)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H2,18,21,22)
• InChIKey: KKBFUZZCHSVLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-2-amine
• 别名: 4-methoxy-6-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.340601
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9127743
• LogD (pH = 7.4): 3.0734382
• Log P: 3.17239
• 摩尔折射率: 103.6079 cm^3
• 极化性: 34.360695 Å^3
• 极化表面积: 90.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.65
• 极化表面积: 90.05 Å^2
• 可自由旋转的化学键: 3