3,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 323979
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(ON=C(C1)C)(C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C17H25N5O2/c1-13-11-17(2,24-20-13)16(23)19-12-14-5-4-6-18-15(14)22-9-7-21(3)8-10-22/h4-6H,7-12H2,1-3H3,(H,19,23)
• InChIKey: GDUITIYUDPXVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4H-1,2-oxazole-5-carboxamide
• 别名: 3,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97319967
• LogD (pH = 7.4): 0.7186916
• Log P: 1.0279226
• 摩尔折射率: 93.1491 cm^3
• 极化性: 35.37389 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.16
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 4