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

• ChemBase编号: 326477
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(onc1C(C)C)c1cnc(N(C2CCOCC2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C(C)C)C1CCOCC1
• InChI: InChI=1S/C16H22N4O2/c1-11(2)15-18-16(22-19-15)12-4-5-14(17-10-12)20(3)13-6-8-21-9-7-13/h4-5,10-11,13H,6-9H2,1-3H3
• InChIKey: PEWCXCGHZWOEIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9675665
• LogD (pH = 7.4): 3.0506778
• Log P: 3.0518527
• 摩尔折射率: 96.6622 cm^3
• 极化性: 32.42149 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.58
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3