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

• ChemBase编号: 455324
• 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)C(C)(C)C)C2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H21N5O2/c1-20(2,3)19-21-9-12-10-25(11-16(12)22-19)18(27)15-8-14(23-24-15)13-6-4-5-7-17(13)26/h4-9,26H,10-11H2,1-3H3,(H,23,24)
• InChIKey: WOYZHCIBSUCONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 2-(5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 2-{5-[(2-tert-butyl-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: 8.798628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.168778
• LogD (pH = 7.4): 3.152205
• Log P: 3.1690383
• 摩尔折射率: 102.8759 cm^3
• 极化性: 39.572094 Å^3
• 极化表面积: 95.0 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: 2
• Log P: -0.45
• LOG S: -2.19
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3