N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 722069
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(=O)[nH]cnc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cnc[nH]c1=O)CC1CCN(CC1)C
• InChI: InChI=1S/C21H28N4O3/c1-24-10-7-17(8-11-24)14-25(21(27)19-13-22-15-23-20(19)26)12-9-16-3-5-18(28-2)6-4-16/h3-6,13,15,17H,7-12,14H2,1-2H3,(H,22,23,26)
• InChIKey: VJURMHBKVPHTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.366612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1576757
• LogD (pH = 7.4): -0.54415256
• Log P: 0.5474326
• 摩尔折射率: 108.649 cm^3
• 极化性: 41.603504 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.43
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7