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

• ChemBase编号: 324470
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1cccnc1N1CCN(CC1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)11-16-12-17(26-22-16)19(25)21-13-15-5-4-6-20-18(15)24-9-7-23(3)8-10-24/h4-6,12,14H,7-11,13H2,1-3H3,(H,21,25)
• InChIKey: FCCXXYOSKSBALC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.404479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.043428656
• LogD (pH = 7.4): 1.642836
• Log P: 1.9520241
• 摩尔折射率: 102.9685 cm^3
• 极化性: 38.131622 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.78
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6