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

• ChemBase编号: 747415
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC2CCCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O2/c1-13-17(14(2)25-23-13)8-5-11-20-19(24)15-9-10-18(21-12-15)22-16-6-3-4-7-16/h9-10,12,16H,3-8,11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: FOVMMSOGCMRSBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.636832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.281717
• LogD (pH = 7.4): 2.4031966
• Log P: 2.4050071
• 摩尔折射率: 99.9485 cm^3
• 极化性: 36.52009 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: 2.77
• LOG S: -5.75
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7