N-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 553351
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C1=C(C)NC(=O)NC1c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-13-17(18(24-20(26)23-13)15-4-3-10-21-12-15)19(25)22-11-9-14-5-7-16(27-2)8-6-14/h3-8,10,12,18H,9,11H2,1-2H3,(H,22,25)(H2,23,24,26)
• InChIKey: OQOXYQDCINXTEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.619477
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.49489498
• LogD (pH = 7.4): 0.55790716
• Log P: 0.5587911
• 摩尔折射率: 102.309 cm^3
• 极化性: 38.859608 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -2.17
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6