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

• ChemBase编号: 695603
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(CNC(CC)CC)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CCC(NCc1cccnc1Oc1ccc(nc1)C)CC
• InChI: InChI=1S/C17H23N3O/c1-4-15(5-2)20-11-14-7-6-10-18-17(14)21-16-9-8-13(3)19-12-16/h6-10,12,15,20H,4-5,11H2,1-3H3
• InChIKey: MWOLJPHUOSPSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)(pentan-3-yl)amine
• IUPAC传统名: ({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)(pentan-3-yl)amine
• 别名: (1-ethylpropyl)({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13709088
• LogD (pH = 7.4): 1.226847
• Log P: 3.1407924
• 摩尔折射率: 84.3534 cm^3
• 极化性: 33.21258 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.06
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5