N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 776524
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCCc2nc(cc(n2)C)C)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H31N5O/c1-17-5-4-6-20(15-17)27-13-11-26(12-14-27)10-8-22(28)23-9-7-21-24-18(2)16-19(3)25-21/h4-6,15-16H,7-14H2,1-3H3,(H,23,28)
• InChIKey: SOOYCVVJUNVHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.569279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09260692
• LogD (pH = 7.4): 1.6965694
• Log P: 2.5193691
• 摩尔折射率: 113.7508 cm^3
• 极化性: 43.146275 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.91
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7