2-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrazine

• ChemBase编号: 491760
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ncc(nc1)C)C
• InChI: InChI=1S/C16H19N5O/c1-10(2)4-15-19-6-12-8-21(9-14(12)20-15)16(22)13-7-17-11(3)5-18-13/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: CUOQAQUIKNSJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrazine
• 别名: 2-isobutyl-6-[(5-methylpyrazin-2-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): 0.9434861
• LogD (pH = 7.4): 0.94355404
• Log P: 0.9435549
• 摩尔折射率: 82.5457 cm^3
• 极化性: 31.19771 Å^3
• 极化表面积: 71.87 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: 0
• Log P: -0.14
• LOG S: -2.56
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3