5-(3,4-dimethylphenyl)-4-(4-methylphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 762770
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1nc([nH]n1)CNc1nc(c(c2cc(c(cc2)C)C)cn1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(c(c1)C)C)NCc1[nH]nnn1
• InChI: InChI=1S/C21H21N7/c1-13-4-7-16(8-5-13)20-18(17-9-6-14(2)15(3)10-17)11-22-21(24-20)23-12-19-25-27-28-26-19/h4-11H,12H2,1-3H3,(H,22,23,24)(H,25,26,27,28)
• InChIKey: LFYKWSWXIPQDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenyl)-4-(4-methylphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-(3,4-dimethylphenyl)-4-(4-methylphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidin-2-amine
• 别名: 5-(3,4-dimethylphenyl)-4-(4-methylphenyl)-N-(1H-tetrazol-5-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 4.138206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2728262
• LogD (pH = 7.4): 2.8723936
• Log P: 4.134549
• 摩尔折射率: 114.0863 cm^3
• 极化性: 43.40848 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.93
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5