2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 792136
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)Cn1c(C)cc(nc1=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O2/c1-18-14-19(2)27(23(29)24-18)17-22(28)26(13-11-20-8-5-4-6-9-20)16-21-10-7-12-25(3)15-21/h4-6,8-9,14,21H,7,10-13,15-17H2,1-3H3
• InChIKey: LNOFDJYQCOZSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• 别名: 2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.221601
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4094437
• LogD (pH = 7.4): 0.2555214
• Log P: 1.6959082
• 摩尔折射率: 117.5092 cm^3
• 极化性: 44.606693 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.76
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7