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

• ChemBase编号: 353803
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc(cc(n1)C)NCCCn1cnnc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCCn2cnnc2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H18N6O/c1-12-9-15(17-7-4-8-22-10-18-19-11-22)21-16(20-12)13-5-2-3-6-14(13)23/h2-3,5-6,9-11,23H,4,7-8H2,1H3,(H,17,20,21)
• InChIKey: JIEPTASSAXXQBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3591695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9383257
• LogD (pH = 7.4): 0.93699914
• Log P: 1.1174548
• 摩尔折射率: 102.2352 cm^3
• 极化性: 33.29461 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.25
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6