2-methyl-6-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 515214
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c12c(ncn(c1=O)CCc1n3c(=NCCC3)sc1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCc1csc2=NCCCn12
• InChI: InChI=1S/C14H16N6OS/c1-18-7-11-12(17-18)13(21)19(9-16-11)6-3-10-8-22-14-15-4-2-5-20(10)14/h7-9H,2-6H2,1H3
• InChIKey: WPDVTDJFEVMBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4212803
• LogD (pH = 7.4): -0.17036802
• Log P: -0.054247692
• 摩尔折射率: 100.3708 cm^3
• 极化性: 31.602924 Å^3
• 极化表面积: 66.09 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: 4
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.04
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3