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

• ChemBase编号: 512080
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC2CC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H22N4O2/c1-11-15(12(2)23-21-11)4-3-9-18-17(22)13-5-8-16(19-10-13)20-14-6-7-14/h5,8,10,14H,3-4,6-7,9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: QSISOFBCDIUCRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.636828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3925843
• LogD (pH = 7.4): 1.5140594
• Log P: 1.5158699
• 摩尔折射率: 90.7465 cm^3
• 极化性: 32.847458 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -5.04
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7