N-ethyl-2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 661138
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(ncc(CN2CCN(CC(=O)NCC)CC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N5O2/c1-3-21-19(26)15-25-10-8-24(9-11-25)14-16-12-22-20(23-13-16)17-4-6-18(27-2)7-5-17/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,21,26)
• InChIKey: BFNVIHSFVFDUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-(4-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.312356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21620928
• LogD (pH = 7.4): 1.1379023
• Log P: 1.2789385
• 摩尔折射率: 116.7415 cm^3
• 极化性: 41.4333 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7