N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclobutanamine

• ChemBase编号: 481379
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(c(CNC2CCC2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC1CCC1
• InChI: InChI=1S/C16H19N3O/c1-12-7-8-15(11-18-12)20-16-13(4-3-9-17-16)10-19-14-5-2-6-14/h3-4,7-9,11,14,19H,2,5-6,10H2,1H3
• InChIKey: XHVKJAFEIOENNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9179637
• LogD (pH = 7.4): 0.72156215
• Log P: 2.232498
• 摩尔折射率: 77.9502 cm^3
• 极化性: 30.633821 Å^3
• 极化表面积: 47.04 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: 1
• Log P: 2.03
• LOG S: -3.25
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5