3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 745517
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CCNCc2cnc(nc2)c2cc(ccc2)C)CCN(CC1)C(C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H31N5O/c1-17(2)26-9-11-27(12-10-26)21(28)7-8-23-14-19-15-24-22(25-16-19)20-6-4-5-18(3)13-20/h4-6,13,15-17,23H,7-12,14H2,1-3H3
• InChIKey: KYLHHTYSSSTIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-(4-isopropylpiperazin-1-yl)-3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propan-1-one
• 别名: 3-(4-isopropylpiperazin-1-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4546509
• LogD (pH = 7.4): 0.96597856
• Log P: 2.4037354
• 摩尔折射率: 124.0397 cm^3
• 极化性: 44.382526 Å^3
• 极化表面积: 61.36 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: 2.92
• LOG S: -4.47
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7