4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 528582
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(N2Cc3c(nc(nc3)c3ccccc3)C2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C19H20N6O/c1-12(2)26-17-8-16(23-19(20)24-17)25-10-14-9-21-18(22-15(14)11-25)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H2,20,23,24)
• InChIKey: BOIZGTLTGRXMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-isopropoxy-6-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-2-amine
• 别名: 4-isopropoxy-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: 16.331537
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7230473
• LogD (pH = 7.4): 3.8456779
• Log P: 3.9326687
• 摩尔折射率: 112.7753 cm^3
• 极化性: 38.042953 Å^3
• 极化表面积: 90.05 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: 3.36
• LOG S: -4.61
• 极化表面积: 90.05 Å^2
• 可自由旋转的化学键: 4