5-(4-acetylpiperazine-1-carbonyl)-6-methyl-4-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 724381
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=C(NC(=O)NC1CCc1ccccc1)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: O=C1NC(=C(C(N1)CCc1ccccc1)C(=O)N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-18(19(26)24-12-10-23(11-13-24)15(2)25)17(22-20(27)21-14)9-8-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H2,21,22,27)
• InChIKey: AWPUQMTZWNDFAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.746398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.048081074
• LogD (pH = 7.4): -0.048081435
• Log P: -0.048079684
• 摩尔折射率: 103.2091 cm^3
• 极化性: 39.190228 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4