4-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 742303
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H23N5OS/c1-13-15(12-18-16-2-5-19-22(13)16)17(23)21-6-3-14(4-7-21)20-8-10-24-11-9-20/h2,5,12,14H,3-4,6-11H2,1H3
• InChIKey: MYVRCCTWQCRZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)thiomorpholine
• 别名: 7-methyl-6-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3791625
• LogD (pH = 7.4): -0.6377066
• Log P: 0.53849125
• 摩尔折射率: 108.6063 cm^3
• 极化性: 36.70259 Å^3
• 极化表面积: 53.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.24
• 极化表面积: 53.74 Å^2