2,6-dimethyl-5-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 435724
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H26N4O2/c1-14-5-4-6-17(11-14)13-23-7-9-24(10-8-23)19(25)12-18-15(2)21-16(3)22-20(18)26/h4-6,11H,7-10,12-13H2,1-3H3,(H,21,22,26)
• InChIKey: BMNXYTZXMOSMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-[4-(3-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.221291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7589624
• LogD (pH = 7.4): 0.722078
• Log P: 0.93828976
• 摩尔折射率: 103.1118 cm^3
• 极化性: 39.0019 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4