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

• ChemBase编号: 760209
• 分子式: C17H15N9
• 平均质量: 345.3613
• 单一同位素质量: 345.14504153
• SMILES: n1nc([nH]n1)CNc1nc(c(cn1)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cncnc1)NCc1nnn[nH]1
• InChI: InChI=1S/C17H15N9/c1-11-2-4-12(5-3-11)16-14(13-6-18-10-19-7-13)8-20-17(22-16)21-9-15-23-25-26-24-15/h2-8,10H,9H2,1H3,(H,20,21,22)(H,23,24,25,26)
• InChIKey: QKFQXCSBNIGXQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1312313
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.32278946
• LogD (pH = 7.4): -0.07795593
• Log P: 1.210158
• 摩尔折射率: 100.6682 cm^3
• 极化性: 38.056698 Å^3
• 极化表面积: 118.05 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: 7
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.26
• 极化表面积: 118.05 Å^2
• 可自由旋转的化学键: 5