6-methyl-5-(3-oxopiperazine-1-carbonyl)-4-[2-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 391861
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(=C(NC(=O)NC1c1c(OCC=C)cccc1)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: C=CCOc1ccccc1C1NC(=O)NC(=C1C(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C19H22N4O4/c1-3-10-27-14-7-5-4-6-13(14)17-16(12(2)21-19(26)22-17)18(25)23-9-8-20-15(24)11-23/h3-7,17H,1,8-11H2,2H3,(H,20,24)(H2,21,22,26)
• InChIKey: HWMOBSLHHYEJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(3-oxopiperazine-1-carbonyl)-4-[2-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 4-methyl-5-(3-oxopiperazine-1-carbonyl)-6-[2-(prop-2-en-1-yloxy)phenyl]-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 4-[2-(allyloxy)phenyl]-6-methyl-5-[(3-oxopiperazin-1-yl)carbonyl]-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -0.06
• LOG S: -3.16
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.5585536
• LogD (pH = 7.4): -0.5585554
• Log P: -0.5585531
• 摩尔折射率: 99.9922 cm^3
• 极化性: 37.807034 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.6215315
• 质子受体: 4
• 质子供体: 3