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

• ChemBase编号: 856496
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C1(=O)N(CCN(C1C)Cc1cnc(nc1)NCCC)c1ccc(cc1)OC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N5O2/c1-4-9-21-20-22-12-16(13-23-20)14-24-10-11-25(19(26)15(24)2)17-5-7-18(27-3)8-6-17/h5-8,12-13,15H,4,9-11,14H2,1-3H3,(H,21,22,23)
• InChIKey: ARBWTRZLWQOLJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8194089
• LogD (pH = 7.4): 2.0343843
• Log P: 2.037946
• 摩尔折射率: 107.1433 cm^3
• 极化性: 40.35486 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7