4-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 415167
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c12n(ncc1CN1CCC(N3CCSCC3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H27N5S/c1-14-11-15(2)23-18(20-14)16(12-19-23)13-21-5-3-17(4-6-21)22-7-9-24-10-8-22/h11-12,17H,3-10,13H2,1-2H3
• InChIKey: GMCRZVUWCQHLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl]thiomorpholine
• 别名: 5,7-dimethyl-3-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7337046
• LogD (pH = 7.4): -0.5129313
• Log P: 1.3132658
• 摩尔折射率: 112.8687 cm^3
• 极化性: 38.984367 Å^3
• 极化表面积: 36.67 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: 1.7
• LOG S: -2.16
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3