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

• ChemBase编号: 326760
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1c(onc1CNC(=O)c1cnc(N(CCO)C)cc1)C(C)C
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H21N5O3/c1-10(2)15-18-12(19-23-15)9-17-14(22)11-4-5-13(16-8-11)20(3)6-7-21/h4-5,8,10,21H,6-7,9H2,1-3H3,(H,17,22)
• InChIKey: HHNHYDNCJTZQCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2074142
• LogD (pH = 7.4): 1.2985201
• Log P: 1.2998214
• 摩尔折射率: 87.2921 cm^3
• 极化性: 31.623953 Å^3
• 极化表面积: 104.38 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.22
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 7