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

• ChemBase编号: 385450
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1cnn2c1nccc2)C
• InChI: InChI=1S/C23H25N5O2S/c1-17(12-25-23(29)21-13-26-28-9-4-8-24-22(21)28)30-20-6-3-5-18(11-20)14-27(2)15-19-7-10-31-16-19/h3-11,13,16-17H,12,14-15H2,1-2H3,(H,25,29)
• InChIKey: RCMFRLLGSAGJCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.659368
• LogD (pH = 7.4): 2.4321098
• Log P: 3.2342255
• 摩尔折射率: 132.9808 cm^3
• 极化性: 46.319542 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: 3.27
• LOG S: -4.64
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 9