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

• ChemBase编号: 529235
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(c2ncccn2)c(ccc1)CNCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNCc1cccn1c1ncccn1
• InChI: InChI=1S/C22H21N5O/c1-17-7-2-3-10-20(17)28-21-18(8-4-11-24-21)15-23-16-19-9-5-14-27(19)22-25-12-6-13-26-22/h2-14,23H,15-16H2,1H3
• InChIKey: SMBPHESNHOPPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-[2-(2-methylphenoxy)-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): 1.9402745
• LogD (pH = 7.4): 3.6650448
• Log P: 4.2833567
• 摩尔折射率: 119.5974 cm^3
• 极化性: 41.861843 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: 2.56
• LOG S: -4.51
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7