N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 858356
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(onc1CC(C)C)c1cnc(N(CCC2CCOCC2)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N(CCC1CCOCC1)C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)12-17-21-19(25-22-17)16-4-5-18(20-13-16)23(3)9-6-15-7-10-24-11-8-15/h4-5,13-15H,6-12H2,1-3H3
• InChIKey: WBGXEUCSUBAORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9281237
• LogD (pH = 7.4): 4.017639
• Log P: 4.018915
• 摩尔折射率: 110.7333 cm^3
• 极化性: 37.939888 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.59
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6