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

• ChemBase编号: 675024
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(noc1c1cnc(N(C2CCOCC2)C)cc1)C1CC1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C1CC1)C1CCOCC1
• InChI: InChI=1S/C16H20N4O2/c1-20(13-6-8-21-9-7-13)14-5-4-12(10-17-14)16-18-15(19-22-16)11-2-3-11/h4-5,10-11,13H,2-3,6-9H2,1H3
• InChIKey: PXANTQIGQYKWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(oxan-4-yl)pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(oxan-4-yl)pyridin-2-amine
• 别名: 5-(3-cyclopropyl-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): 2.4971385
• LogD (pH = 7.4): 2.5802433
• Log P: 2.5814183
• 摩尔折射率: 94.86 cm^3
• 极化性: 31.698748 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: 1.3
• LOG S: -3.55
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4