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

• ChemBase编号: 821461
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NC1CCC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NC1CCC1)C)c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-13-18(14(2)24(23-13)16-9-4-3-5-10-16)17-11-12-20-19(22-17)21-15-7-6-8-15/h3-5,9-12,15H,6-8H2,1-2H3,(H,20,21,22)
• InChIKey: UXXIOVDOUSJSJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.115588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5586646
• LogD (pH = 7.4): 3.5612257
• Log P: 3.5612586
• 摩尔折射率: 97.5414 cm^3
• 极化性: 37.92465 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: 3.71
• LOG S: -4.69
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4