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

• ChemBase编号: 392530
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(N(CC1)C)CC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(C(C1)CC)C
• InChI: InChI=1S/C20H29N5O2/c1-4-6-16-11-18(27-23-16)13-22-20(26)15-7-8-19(21-12-15)25-10-9-24(3)17(5-2)14-25/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H,22,26)
• InChIKey: AEKDLWRTXPJNGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14336312
• LogD (pH = 7.4): 1.9110072
• Log P: 2.6041024
• 摩尔折射率: 107.3627 cm^3
• 极化性: 39.960598 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.67
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4