N,6-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridazin-3-amine

• ChemBase编号: 698828
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(cc(o1)CN(c1nnc(cc1)C)C)c1ccncc1
• Canonical SMILES: Cc1ccc(nn1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C15H15N5O/c1-11-3-4-15(18-17-11)20(2)10-13-9-14(19-21-13)12-5-7-16-8-6-12/h3-9H,10H2,1-2H3
• InChIKey: UMLYIUJNIRSLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridazin-3-amine
• IUPAC传统名: N,6-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridazin-3-amine
• 别名: N,6-dimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-3-pyridazinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3976657
• LogD (pH = 7.4): 1.4336241
• Log P: 1.4340979
• 摩尔折射率: 81.6374 cm^3
• 极化性: 30.758451 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.87
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4