4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 623503
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCc1occc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1ccco1)C)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-14-19(15(2)25(24-14)16-7-4-3-5-8-16)18-10-11-21-20(23-18)22-13-17-9-6-12-26-17/h3-12H,13H2,1-2H3,(H,21,22,23)
• InChIKey: CLZVLYVOEWBMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(furan-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(2-furylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.714825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.433412
• LogD (pH = 7.4): 3.4358141
• Log P: 3.4358451
• 摩尔折射率: 102.7327 cm^3
• 极化性: 39.5555 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.64
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5