4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]thiomorpholine

• ChemBase编号: 419385
• 分子式: C13H17N5S
• 平均质量: 275.37258
• 单一同位素质量: 275.12046657
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCSCC2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCSCC1)C
• InChI: InChI=1S/C13H17N5S/c1-10-11(9-17(2)16-10)12-3-4-14-13(15-12)18-5-7-19-8-6-18/h3-4,9H,5-8H2,1-2H3
• InChIKey: CLMHRLYNQXEQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]thiomorpholine
• IUPAC传统名: 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]thiomorpholine
• 别名: 4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7883478
• LogD (pH = 7.4): 1.7900088
• Log P: 1.79003
• 摩尔折射率: 90.7161 cm^3
• 极化性: 30.664856 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.59
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2