4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(2-phenylphenyl)methyl]pyrimidin-2-amine

• ChemBase编号: 691675
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1c(c2ccccc2)cccc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1ccccc1c1ccccc1)C
• InChI: InChI=1S/C22H21N5/c1-16-20(15-27(2)26-16)21-12-13-23-22(25-21)24-14-18-10-6-7-11-19(18)17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3,(H,23,24,25)
• InChIKey: HCJPZICUIZWMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(2-phenylphenyl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(2-phenylphenyl)methyl]pyrimidin-2-amine
• 别名: N-(biphenyl-2-ylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.497296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.163029
• LogD (pH = 7.4): 4.165275
• Log P: 4.165304
• 摩尔折射率: 120.87 cm^3
• 极化性: 43.46761 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.14
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5