5-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 588058
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: N1(C(=O)c2c(nc(nc2)c2sccc2)O)N(c2ccccc2)CCCC1C
• Canonical SMILES: CC1CCCN(N1C(=O)c1cnc(nc1O)c1cccs1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2S/c1-14-7-5-11-23(15-8-3-2-4-9-15)24(14)20(26)16-13-21-18(22-19(16)25)17-10-6-12-27-17/h2-4,6,8-10,12-14H,5,7,11H2,1H3,(H,21,22,25)
• InChIKey: OIEHILAIMBMKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-[(6-methyl-2-phenyltetrahydropyridazin-1(2H)-yl)carbonyl]-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.56556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.006394
• LogD (pH = 7.4): 5.006191
• Log P: 5.0064797
• 摩尔折射率: 126.7385 cm^3
• 极化性: 40.14884 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.49
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3