2-(4-methyl-6-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 462984
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc(cc(n1)C)NCc1nc([nH]n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2n[nH]c(n2)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C15H16N6O/c1-9-7-13(16-8-14-18-10(2)20-21-14)19-15(17-9)11-5-3-4-6-12(11)22/h3-7,22H,8H2,1-2H3,(H,16,17,19)(H,18,20,21)
• InChIKey: ZBZBPKMBKDEHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3436837
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2417767
• LogD (pH = 7.4): 2.1984448
• Log P: 2.4049616
• 摩尔折射率: 96.6386 cm^3
• 极化性: 31.445492 Å^3
• 极化表面积: 99.61 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: 5
• 质子供体: 3
• Log P: 1.43
• LOG S: -1.83
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 4