5-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 336801
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)O)N(c2ccccc2)CCCC1C
• Canonical SMILES: CC1CCCN(N1C(=O)c1cnc(nc1O)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-15-7-6-12-25(17-9-3-2-4-10-17)26(15)21(28)18-14-23-19(24-20(18)27)16-8-5-11-22-13-16/h2-5,8-11,13-15H,6-7,12H2,1H3,(H,23,24,27)
• InChIKey: BVJLFJHLCIJZNA-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-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-[(6-methyl-2-phenyltetrahydropyridazin-1(2H)-yl)carbonyl]-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.640815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1250525
• LogD (pH = 7.4): 4.1327357
• Log P: 4.133082
• 摩尔折射率: 127.6917 cm^3
• 极化性: 40.57445 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.88
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3