2,2-dimethyl-N-(3-{[3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-yl)propanamide

• ChemBase编号: 405672
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1c(nc[nH]c1=O)C1CN(Cc2c(NC(=O)C(C)(C)C)nccc2)CCC1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncccc1CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H27N5O2/c1-20(2,3)19(27)24-18-15(6-4-8-21-18)12-25-9-5-7-14(11-25)16-10-17(26)23-13-22-16/h4,6,8,10,13-14H,5,7,9,11-12H2,1-3H3,(H,21,24,27)(H,22,23,26)
• InChIKey: LVPFGBNPGQUOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(3-{[3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(3-{[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-yl)propanamide
• 别名: 2,2-dimethyl-N-(3-{[3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.447753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5990544
• LogD (pH = 7.4): 1.1693097
• Log P: 1.78368
• 摩尔折射率: 107.4346 cm^3
• 极化性: 40.016937 Å^3
• 极化表面积: 86.69 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.4
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5