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

• ChemBase编号: 343481
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(onc1CC(C)C)c1cnc(N(CC2OCCCC2)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N(CC1CCCCO1)C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)10-16-20-18(24-21-16)14-7-8-17(19-11-14)22(3)12-15-6-4-5-9-23-15/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3
• InChIKey: VFEONIOKOWTXBB-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-(oxan-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9800093
• LogD (pH = 7.4): 4.064886
• Log P: 4.0660887
• 摩尔折射率: 105.6175 cm^3
• 极化性: 36.099754 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.63
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5