1,3-dimethyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 528246
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=c1cc(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C20H24N4O3/c1-21-17(15-18(25)22(2)20(21)27)19(26)24-13-11-23(12-14-24)10-6-9-16-7-4-3-5-8-16/h3-9,15H,10-14H2,1-2H3/b9-6+
• InChIKey: KWZLJUVQJQZTRF-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.027894888
• LogD (pH = 7.4): 0.9863783
• Log P: 1.0416055
• 摩尔折射率: 105.6649 cm^3
• 极化性: 39.402596 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.27
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 4