2-methyl-5-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 685913
• 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)CC(=O)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H22N4O2/c1-13-19-11-15(18(24)20-13)10-17(23)22-9-8-21(2)16(12-22)14-6-4-3-5-7-14/h3-7,11,16H,8-10,12H2,1-2H3,(H,19,20,24)
• InChIKey: MCZIZLDCMWFUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-3H-pyrimidin-4-one
• 别名: 2-methyl-5-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.238686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3690557
• LogD (pH = 7.4): 0.08414607
• Log P: 0.28256273
• 摩尔折射率: 91.9217 cm^3
• 极化性: 35.397053 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: 0.86
• LOG S: -2.31
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3