1-(3-methoxyphenyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 577972
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)c2ncccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-28-18-6-4-5-17(11-18)26-10-9-25(15-20(26)27)14-16-12-23-21(24-13-16)19-7-2-3-8-22-19/h2-8,11-13H,9-10,14-15H2,1H3
• InChIKey: KZLUGPZENFVFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2-piperazinone

理论计算性质

JChem

• 极化性: 41.236767 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.527796
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7571504
• LogD (pH = 7.4): 1.9653758
• Log P: 1.9687958
• 摩尔折射率: 116.1192 cm^3

Provided by Chembridge

• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.4