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

• ChemBase编号: 368159
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(onc1CC(C)C)c1cnc(N(Cc2ncncc2)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N(Cc1ccncn1)C)C
• InChI: InChI=1S/C17H20N6O/c1-12(2)8-15-21-17(24-22-15)13-4-5-16(19-9-13)23(3)10-14-6-7-18-11-20-14/h4-7,9,11-12H,8,10H2,1-3H3
• InChIKey: LAXFLSHWOPMXPO-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-(pyrimidin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(4-pyrimidinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.120732
• LogD (pH = 7.4): 3.199252
• Log P: 3.2003555
• 摩尔折射率: 103.5165 cm^3
• 极化性: 34.732113 Å^3
• 极化表面积: 80.83 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: 1.99
• LOG S: -3.79
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5