2-(4-methyl-6-{[2-(1,3-thiazol-4-yl)ethyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 630537
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(nc(cc(n1)C)NCCc1ncsc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCc2cscn2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H16N4OS/c1-11-8-15(17-7-6-12-9-22-10-18-12)20-16(19-11)13-4-2-3-5-14(13)21/h2-5,8-10,21H,6-7H2,1H3,(H,17,19,20)
• InChIKey: LTBUKGNYXBURHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3588557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7630606
• LogD (pH = 7.4): 2.76115
• Log P: 2.942108
• 摩尔折射率: 99.2113 cm^3
• 极化性: 33.287292 Å^3
• 极化表面积: 70.93 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.35
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5