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

• ChemBase编号: 581688
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)NCCC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H25N5O2/c1-3-7-20-19-21-11-15(12-22-19)13-23-8-9-24(18(25)14-23)16-5-4-6-17(10-16)26-2/h4-6,10-12H,3,7-9,13-14H2,1-2H3,(H,20,21,22)
• InChIKey: QCMRUGOFIVSSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.862457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3441014
• LogD (pH = 7.4): 1.4673606
• Log P: 1.4691818
• 摩尔折射率: 102.6494 cm^3
• 极化性: 38.515705 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: 1.76
• LOG S: -3.29
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7