4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 453538
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nc(cc1N1CC(=O)N(Cc2cc(OC)ccc2)CC1)C)N(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-10-17(21-19(20-14)22(2)3)23-8-9-24(18(25)13-23)12-15-6-5-7-16(11-15)26-4/h5-7,10-11H,8-9,12-13H2,1-4H3
• InChIKey: LASLLJNJKUFEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[2-(dimethylamino)-6-methyl-4-pyrimidinyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464275
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4579761
• LogD (pH = 7.4): 1.7611098
• Log P: 2.1841066
• 摩尔折射率: 103.2375 cm^3
• 极化性: 38.064026 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5