5,7-dimethyl-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 345799
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c12n(nc(c1)C(=O)NCC(Oc1cc(CN3CCSCC3)ccc1)C)c(cc(n2)C)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCSCC1)CNC(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C23H29N5O2S/c1-16-11-17(2)28-22(25-16)13-21(26-28)23(29)24-14-18(3)30-20-6-4-5-19(12-20)15-27-7-9-31-10-8-27/h4-6,11-13,18H,7-10,14-15H2,1-3H3,(H,24,29)
• InChIKey: XQNZXPJNMCQAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-{2-[3-(4-thiomorpholinylmethyl)phenoxy]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.89451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50572616
• LogD (pH = 7.4): 2.2421155
• Log P: 2.807251
• 摩尔折射率: 135.9917 cm^3
• 极化性: 47.617657 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.33
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7