N,N-dimethyl-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 463045
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(nocc1)C(N(Cc1cnc(N(C)C)cc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C14H20N4O/c1-11(13-7-8-19-16-13)18(4)10-12-5-6-14(15-9-12)17(2)3/h5-9,11H,10H2,1-4H3
• InChIKey: SKAKXUULHLIOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)pyridin-2-amine
• 别名: 5-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8564077
• LogD (pH = 7.4): 2.060102
• Log P: 2.1387262
• 摩尔折射率: 77.2122 cm^3
• 极化性: 28.71287 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.16
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5