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

• ChemBase编号: 622168
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(CC1)C
• InChI: InChI=1S/C18H25N5O2/c1-3-4-15-11-16(25-21-15)13-20-18(24)14-5-6-17(19-12-14)23-9-7-22(2)8-10-23/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,20,24)
• InChIKey: DJQGDYCQKMKUCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24847177
• LogD (pH = 7.4): 1.356816
• Log P: 1.6650051
• 摩尔折射率: 98.4199 cm^3
• 极化性: 36.28605 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: 1.15
• LOG S: -4.09
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4