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

• ChemBase编号: 730119
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(C(=O)CCc2c(ncs2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C17H22N4OS/c1-11(2)6-16-18-7-13-8-21(9-14(13)20-16)17(22)5-4-15-12(3)19-10-23-15/h7,10-11H,4-6,8-9H2,1-3H3
• InChIKey: IMSRPTCPJSJJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• 别名: 2-isobutyl-6-[3-(4-methyl-1,3-thiazol-5-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): 2.2481651
• LogD (pH = 7.4): 2.2486064
• Log P: 2.2486122
• 摩尔折射率: 91.0304 cm^3
• 极化性: 34.652176 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.6
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5