N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 691515
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CCN(CC2)CC)cc1)C
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-4-24-10-12-25(13-11-24)19-8-7-17(14-22-19)20(26)21-9-5-6-18-15(2)23-27-16(18)3/h7-8,14H,4-6,9-13H2,1-3H3,(H,21,26)
• InChIKey: IANGNCRGNUIMCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2767387
• LogD (pH = 7.4): 1.4273818
• Log P: 1.8894986
• 摩尔折射率: 108.5688 cm^3
• 极化性: 39.88591 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: 1.24
• LOG S: -4.66
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6