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

• ChemBase编号: 377376
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cccc(c1)c1cn[nH]c1)C
• InChI: InChI=1S/C20H21N5O/c1-13(2)6-19-21-8-17-11-25(12-18(17)24-19)20(26)15-5-3-4-14(7-15)16-9-22-23-10-16/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,23)
• InChIKey: YPUMBFVJUWHKRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.546902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7871923
• LogD (pH = 7.4): 2.7873406
• Log P: 2.7873425
• 摩尔折射率: 101.4636 cm^3
• 极化性: 38.960747 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.6
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4