6-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 863909
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H20N4O3/c1-12-3-2-4-13(9-12)11-20-5-7-21(8-6-20)16(23)14-10-15(22)19-17(24)18-14/h2-4,9-10H,5-8,11H2,1H3,(H2,18,19,22,24)
• InChIKey: MJKWKHSOXRTPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.822195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1191899
• LogD (pH = 7.4): 0.301175
• Log P: 0.3836639
• 摩尔折射率: 90.5941 cm^3
• 极化性: 33.985783 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.15
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3