[(5-methoxy-1H-indol-2-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 441011
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H22N4O/c1-15-4-3-5-17(8-15)22-24-12-16(13-25-22)11-23-14-19-9-18-10-20(27-2)6-7-21(18)26-19/h3-10,12-13,23,26H,11,14H2,1-2H3
• InChIKey: DTQVVBKMSYYMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-1H-indol-2-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(5-methoxy-1H-indol-2-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(5-methoxy-1H-indol-2-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 15.99466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4768052
• LogD (pH = 7.4): 3.2284591
• Log P: 3.9464774
• 摩尔折射率: 118.4624 cm^3
• 极化性: 43.18406 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.21
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6