6-methyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 831193
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C18H20N6O/c1-11(2)4-16-19-6-13-9-23(10-15(13)22-16)18(25)14-7-21-24-8-12(3)5-20-17(14)24/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: KMLCVPLVNKNOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 6-methyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrazolo[1,5-a]pyrimidine
• 别名: 2-isobutyl-6-[(6-methylpyrazolo[1,5-a]pyrimidin-3-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): 2.0945213
• LogD (pH = 7.4): 2.0945911
• Log P: 2.0945919
• 摩尔折射率: 105.3968 cm^3
• 极化性: 35.053585 Å^3
• 极化表面积: 76.28 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: -1.24
• LOG S: -1.9
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3