2-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 325095
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H22N4O2/c1-13-4-3-5-15(10-13)12-21-6-8-22(9-7-21)18(24)16-11-19-14(2)20-17(16)23/h3-5,10-11H,6-9,12H2,1-2H3,(H,19,20,23)
• InChIKey: OLKWPLAJPVIVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.017041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8705162
• LogD (pH = 7.4): 0.59301484
• Log P: 0.7081659
• 摩尔折射率: 92.7435 cm^3
• 极化性: 35.32096 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.22
• LOG S: -3.08
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3