5-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 711410
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)OC)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O5/c1-10-8-21(11-3-5-12(26-2)6-4-11)14(22)9-20(10)16(24)13-7-18-17(25)19-15(13)23/h3-7,10H,8-9H2,1-2H3,(H2,18,19,23,25)
• InChIKey: BWBUMNFXUIQBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(4-methoxyphenyl)-2-methyl-5-oxo-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7640526
• LogD (pH = 7.4): -0.775218
• Log P: -0.7639083
• 摩尔折射率: 90.05 cm^3
• 极化性: 34.510925 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.78
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 3