1-[4-(4-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 780412
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(c2ccc(C(=O)C)cc2)CCN(Cc2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H25N5O/c1-3-20-19-21-12-16(13-22-19)14-23-8-10-24(11-9-23)18-6-4-17(5-7-18)15(2)25/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,20,21,22)
• InChIKey: VWJVLGYQNDZOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.900574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0319248
• LogD (pH = 7.4): 1.7698716
• Log P: 1.7953917
• 摩尔折射率: 103.1048 cm^3
• 极化性: 37.830814 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.03
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6