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

• ChemBase编号: 758006
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(onc1CC(C)C)c1cnc(N(Cc2onc(c2)C)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N(Cc1onc(c1)C)C)C
• InChI: InChI=1S/C17H21N5O2/c1-11(2)7-15-19-17(24-21-15)13-5-6-16(18-9-13)22(4)10-14-8-12(3)20-23-14/h5-6,8-9,11H,7,10H2,1-4H3
• InChIKey: CBYAPKWYNXNRKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5158699
• LogD (pH = 7.4): 3.5934458
• Log P: 3.5945346
• 摩尔折射率: 103.2854 cm^3
• 极化性: 34.280323 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.58
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5