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

• ChemBase编号: 833687
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CC(OCC2)CCN)cc1)C(C)C
• Canonical SMILES: NCCC1OCCN(C1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H26N6O3/c1-12(2)18-22-15(23-27-18)10-21-17(25)13-3-4-16(20-9-13)24-7-8-26-14(11-24)5-6-19/h3-4,9,12,14H,5-8,10-11,19H2,1-2H3,(H,21,25)
• InChIKey: PAISSOCEHSMYJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18435
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2439876
• LogD (pH = 7.4): -1.5725199
• Log P: 1.0339515
• 摩尔折射率: 102.5597 cm^3
• 极化性: 37.997826 Å^3
• 极化表面积: 119.4 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: 0.07
• LOG S: -3.3
• 极化表面积: 119.4 Å^2
• 可自由旋转的化学键: 7