N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 543562
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1c(onc1CNC(=O)c1cnc(NC2CCSC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CSCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O2S/c1-10(2)16-20-14(21-23-16)8-18-15(22)11-3-4-13(17-7-11)19-12-5-6-24-9-12/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,17,19)(H,18,22)
• InChIKey: KHNLMAHBOFQNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(thiolan-3-ylamino)pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(tetrahydro-3-thienylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.2124195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8151757
• LogD (pH = 7.4): 1.9354503
• Log P: 1.9372337
• 摩尔折射率: 96.5067 cm^3
• 极化性: 35.144436 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -4.99
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5