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

• ChemBase编号: 548017
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CCN(CC2)C(C)C)cc1)C
• Canonical SMILES: CC(N1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)25-10-12-26(13-11-25)20-8-7-18(14-23-20)21(27)22-9-5-6-19-16(3)24-28-17(19)4/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,22,27)
• InChIKey: CLODZDWAEABECJ-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-(propan-2-yl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-isopropylpiperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-(4-isopropyl-1-piperazinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.611198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11618624
• LogD (pH = 7.4): 1.6462326
• Log P: 2.3060737
• 摩尔折射率: 112.9876 cm^3
• 极化性: 41.7241 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: 1.54
• LOG S: -5.01
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6