5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 598425
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c(N(C)C)ccc(c1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1ccc(nc1)N(C)C)CC1COCCO1
• InChI: InChI=1S/C14H23N3O2/c1-16(2)14-5-4-12(8-15-14)9-17(3)10-13-11-18-6-7-19-13/h4-5,8,13H,6-7,9-11H2,1-3H3
• InChIKey: PGEAWPRGVLRIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2390411
• LogD (pH = 7.4): 0.5383626
• Log P: 1.1937627
• 摩尔折射率: 76.9741 cm^3
• 极化性: 29.32129 Å^3
• 极化表面积: 37.83 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: 0.93
• LOG S: -0.92
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5