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

• ChemBase编号: 639208
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC2CCSC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCSC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O2S/c1-12-16(13(2)24-22-12)4-3-8-19-18(23)14-5-6-17(20-10-14)21-15-7-9-25-11-15/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: ASKKXVYQONAYIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.635196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5658486
• LogD (pH = 7.4): 1.6853224
• Log P: 1.6870983
• 摩尔折射率: 103.277 cm^3
• 极化性: 37.749416 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: 1.82
• LOG S: -5.8
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7