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

• ChemBase编号: 731162
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC2OCCOC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCC1COCCO1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O4/c1-11(2)17-21-15(22-26-17)9-20-16(23)12-3-4-14(18-7-12)19-8-13-10-24-5-6-25-13/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: AJPUMFABZMAPLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.214781
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.869055
• LogD (pH = 7.4): 0.9931783
• Log P: 0.9950279
• 摩尔折射率: 96.5532 cm^3
• 极化性: 35.37559 Å^3
• 极化表面积: 111.4 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: 7
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.49
• 极化表面积: 111.4 Å^2
• 可自由旋转的化学键: 7