N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 338478
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC1CSCC1
• InChI: InChI=1S/C17H22N4O2S/c1-2-3-13-8-15(23-21-13)10-19-17(22)12-4-5-16(18-9-12)20-14-6-7-24-11-14/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3,(H,18,20)(H,19,22)
• InChIKey: BXUHIOKQORVREZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.292287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6988063
• LogD (pH = 7.4): 1.8176475
• Log P: 1.8194127
• 摩尔折射率: 97.8767 cm^3
• 极化性: 35.98776 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: 2.43
• LOG S: -5.57
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5