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

• ChemBase编号: 527766
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1cc(c(cc1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H21N5/c1-12-5-6-15(9-13(12)2)10-20-18-19-8-7-17(21-18)16-11-23(4)22-14(16)3/h5-9,11H,10H2,1-4H3,(H,19,20,21)
• InChIKey: ROPBFMXHBUXWCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.520716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5426457
• LogD (pH = 7.4): 3.5448925
• Log P: 3.5449214
• 摩尔折射率: 105.8162 cm^3
• 极化性: 35.955757 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: 3.28
• LOG S: -4.24
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4