[(2-phenoxypyridin-3-yl)methyl]({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase编号: 433090
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1(c2ncccn2)c(ccc1)CNCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: c1ccc(cc1)Oc1ncccc1CNCc1cccn1c1ncccn1
• InChI: InChI=1S/C21H19N5O/c1-2-9-19(10-3-1)27-20-17(7-4-11-23-20)15-22-16-18-8-5-14-26(18)21-24-12-6-13-25-21/h1-14,22H,15-16H2
• InChIKey: BJJQLFFNLGQHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-phenoxypyridin-3-yl)methyl]({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: [(2-phenoxypyridin-3-yl)methyl]({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-(2-phenoxy-3-pyridinyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4267504
• LogD (pH = 7.4): 3.1515338
• Log P: 3.7699354
• 摩尔折射率: 114.5562 cm^3
• 极化性: 40.09499 Å^3
• 极化表面积: 64.86 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.88
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7