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

• ChemBase编号: 852978
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NC1CCCC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NC1CCCC1)C)c1ccccc1
• InChI: InChI=1S/C20H23N5/c1-14-19(15(2)25(24-14)17-10-4-3-5-11-17)18-12-13-21-20(23-18)22-16-8-6-7-9-16/h3-5,10-13,16H,6-9H2,1-2H3,(H,21,22,23)
• InChIKey: VVSGTAPEYBNXRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.115669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0032334
• LogD (pH = 7.4): 4.0057945
• Log P: 4.005827
• 摩尔折射率: 102.1424 cm^3
• 极化性: 39.77118 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.27
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4