1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 734713
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)C(n2nccc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(n1cccn1)C)C
• InChI: InChI=1S/C16H21N5O/c1-11(2)7-15-17-8-13-9-20(10-14(13)19-15)16(22)12(3)21-6-4-5-18-21/h4-6,8,11-12H,7,9-10H2,1-3H3
• InChIKey: JNZOWMXPSNQZAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6448926
• LogD (pH = 7.4): 1.6450628
• Log P: 1.645065
• 摩尔折射率: 94.8657 cm^3
• 极化性: 31.918756 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.8
• LOG S: -2.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4