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

• ChemBase编号: 831052
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c12n(nc(c1)C(=O)NCC(Oc1cc(CN(Cc3sccc3)C)ccc1)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC(CNC(=O)c1nn2c(c1)nc(cc2C)C)C
• InChI: InChI=1S/C25H29N5O2S/c1-17-11-18(2)30-24(27-17)13-23(28-30)25(31)26-14-19(3)32-21-8-5-7-20(12-21)15-29(4)16-22-9-6-10-33-22/h5-13,19H,14-16H2,1-4H3,(H,26,31)
• InChIKey: MLGRYYXPQZOVPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.894511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3197508
• LogD (pH = 7.4): 3.087866
• Log P: 4.0834465
• 摩尔折射率: 142.1341 cm^3
• 极化性: 49.846184 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.66
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 9