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

• ChemBase编号: 576977
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(c(CNCc2ncccc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNCc1ccccn1
• InChI: InChI=1S/C18H18N4O/c1-14-7-8-17(13-22-14)23-18-15(5-4-10-21-18)11-19-12-16-6-2-3-9-20-16/h2-10,13,19H,11-12H2,1H3
• InChIKey: RQPXZRXAOYMPHL-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-2-ylmethyl)amine
• IUPAC传统名: ({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)(pyridin-2-ylmethyl)amine
• 别名: ({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10152734
• LogD (pH = 7.4): 1.7054646
• Log P: 1.9106373
• 摩尔折射率: 88.0715 cm^3
• 极化性: 34.533245 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: -3.66
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6