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

• ChemBase编号: 330203
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C20H22N6O/c1-13(2)8-18-22-9-15-11-25(12-17(15)24-18)20(27)16-10-23-26(14(16)3)19-6-4-5-7-21-19/h4-7,9-10,13H,8,11-12H2,1-3H3
• InChIKey: RZFYIASGJRGTPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3665674
• LogD (pH = 7.4): 2.3666825
• Log P: 2.366684
• 摩尔折射率: 104.308 cm^3
• 极化性: 38.488926 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 1.25
• LOG S: -2.91
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4