2-methyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 535817
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)c2c(nc(nc2)C)O)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C15H22N4O2/c1-10-5-3-4-6-19(10)12-8-18(9-12)15(21)13-7-16-11(2)17-14(13)20/h7,10,12H,3-6,8-9H2,1-2H3,(H,16,17,20)
• InChIKey: RFTYTYPYXOFFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-methyl-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.942552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1534489
• LogD (pH = 7.4): 1.5073727
• Log P: 1.894353
• 摩尔折射率: 80.794 cm^3
• 极化性: 30.416475 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2