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

• ChemBase编号: 437318
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cnc([nH]c1=O)C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H30N4O3/c1-16-23-14-20(21(27)24-16)22(28)26(15-18-8-11-25(2)12-9-18)13-10-17-4-6-19(29-3)7-5-17/h4-7,14,18H,8-13,15H2,1-3H3,(H,23,24,27)
• InChIKey: OWGAEJFKRSKHIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.284948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1065044
• LogD (pH = 7.4): -0.493427
• Log P: 0.54776174
• 摩尔折射率: 113.1395 cm^3
• 极化性: 43.4431 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: 1.11
• LOG S: -3.05
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7