6-(3,4-dimethylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 844757
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(N(CC1)C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(C(C1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-5-16-10-17(26-22-16)12-21-19(25)15-6-7-18(20-11-15)24-9-8-23(3)14(2)13-24/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3,(H,21,25)
• InChIKey: SFOXEHOHKHDHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dimethylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3,4-dimethylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(3,4-dimethyl-1-piperazinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.268041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.094310515
• LogD (pH = 7.4): 1.6126947
• Log P: 2.0815802
• 摩尔折射率: 102.8387 cm^3
• 极化性: 38.12291 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: 1.67
• LOG S: -4.46
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4