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

• ChemBase编号: 410801
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: n1c(onc1C)c1cnc(N(Cc2ncncc2)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N(Cc1ccncn1)C
• InChI: InChI=1S/C14H14N6O/c1-10-18-14(21-19-10)11-3-4-13(16-7-11)20(2)8-12-5-6-15-9-17-12/h3-7,9H,8H2,1-2H3
• InChIKey: MTLBURDJJHSCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
• 别名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-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): 1.7435583
• LogD (pH = 7.4): 1.8221115
• Log P: 1.8232156
• 摩尔折射率: 89.74 cm^3
• 极化性: 29.218258 Å^3
• 极化表面积: 80.83 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: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.63
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4