1-[(3-methoxyphenyl)methyl]-4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 604342
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c2nc(N3CC(=O)N(Cc4cc(OC)ccc4)CC3)ncc2C)cn(nc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C21H24N6O2/c1-15-10-22-21(24-20(15)17-11-23-25(2)13-17)27-8-7-26(19(28)14-27)12-16-5-4-6-18(9-16)29-3/h4-6,9-11,13H,7-8,12,14H2,1-3H3
• InChIKey: SANOFHTUALWCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.4087
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3237612
• LogD (pH = 7.4): 2.3245816
• Log P: 2.324592
• 摩尔折射率: 122.6127 cm^3
• 极化性: 42.763035 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.67
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5