4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}thiomorpholine

• ChemBase编号: 778601
• 分子式: C12H13ClN4OS
• 平均质量: 296.77582
• 单一同位素质量: 296.04985974
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn2c(c1Cl)ncc(c2)C)N1CCSCC1
• InChI: InChI=1S/C12H13ClN4OS/c1-8-6-14-11-9(13)10(15-17(11)7-8)12(18)16-2-4-19-5-3-16/h6-7H,2-5H2,1H3
• InChIKey: YZLWFWUMJCCWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}thiomorpholine
• IUPAC传统名: 4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}thiomorpholine
• 别名: 3-chloro-6-methyl-2-(thiomorpholin-4-ylcarbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8154402
• LogD (pH = 7.4): 1.8154402
• Log P: 1.8154402
• 摩尔折射率: 87.4795 cm^3
• 极化性: 28.700737 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.74
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 1