4-(3,5-dimethoxyphenyl)-6-methyl-5-(3-oxopiperazine-1-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 452149
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: C1(=C(NC(=O)NC1c1cc(cc(c1)OC)OC)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc(cc(c1)OC)C1NC(=O)NC(=C1C(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C18H22N4O5/c1-10-15(17(24)22-5-4-19-14(23)9-22)16(21-18(25)20-10)11-6-12(26-2)8-13(7-11)27-3/h6-8,16H,4-5,9H2,1-3H3,(H,19,23)(H2,20,21,25)
• InChIKey: SKILNUHPQDRZSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.549892
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4474747
• LogD (pH = 7.4): -1.4474769
• Log P: -1.4474742
• 摩尔折射率: 97.2927 cm^3
• 极化性: 36.937996 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.07
• LOG S: -2.33
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 4