4-{5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 861989
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C20H21N5O2/c1-12(2)7-19-21-9-14-10-25(11-18(14)22-19)20(27)17-8-16(23-24-17)13-3-5-15(26)6-4-13/h3-6,8-9,12,26H,7,10-11H2,1-2H3,(H,23,24)
• InChIKey: PUTCORLFSAXHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-{5-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.129414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7704437
• LogD (pH = 7.4): 2.7627108
• Log P: 2.7706325
• 摩尔折射率: 102.95 cm^3
• 极化性: 39.56536 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 0.0
• LOG S: -2.58
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4