5-[4-(2-ethylphenyl)piperazine-1-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 626255
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C19H26N4O2/c1-4-15-7-5-6-8-16(15)22-9-11-23(12-10-22)18(24)17-13(2)20-19(25)21-14(17)3/h5-8,13H,4,9-12H2,1-3H3,(H2,20,21,25)
• InChIKey: POTXCVPUYQCADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethylphenyl)piperazine-1-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-[4-(2-ethylphenyl)piperazine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-{[4-(2-ethylphenyl)piperazin-1-yl]carbonyl}-4,6-dimethyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.732144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4684969
• LogD (pH = 7.4): 1.4731793
• Log P: 1.4732412
• 摩尔折射率: 99.8586 cm^3
• 极化性: 37.18881 Å^3
• 极化表面积: 64.68 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: 2
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.53
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3