({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 604216
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(c(CNCc2cnccc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNCc1cccnc1
• InChI: InChI=1S/C18H18N4O/c1-14-6-7-17(13-22-14)23-18-16(5-3-9-21-18)12-20-11-15-4-2-8-19-10-15/h2-10,13,20H,11-12H2,1H3
• InChIKey: VMONWASLCAVJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: ({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69083256
• LogD (pH = 7.4): 1.173979
• Log P: 1.8291653
• 摩尔折射率: 88.5937 cm^3
• 极化性: 34.5324 Å^3
• 极化表面积: 59.93 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.41
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6