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

• ChemBase编号: 752394
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(onc1CN(c1ncc(c2nc(no2)CC(C)C)cc1)C)C1CC1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N(Cc1noc(n1)C1CC1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-11(2)8-14-20-18(26-22-14)13-6-7-16(19-9-13)24(3)10-15-21-17(25-23-15)12-4-5-12/h6-7,9,11-12H,4-5,8,10H2,1-3H3
• InChIKey: ROTRHIXODITMOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.197162
• LogD (pH = 7.4): 4.272878
• Log P: 4.2739387
• 摩尔折射率: 109.3411 cm^3
• 极化性: 36.382996 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.49
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6