{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(2-methoxyphenyl)methyl]amine

• ChemBase编号: 354439
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc(c(cn1)C(NCc1c(OC)cccc1)C)C)N1CCCCCCC1
• Canonical SMILES: COc1ccccc1CNC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C22H32N4O/c1-17(23-15-19-11-7-8-12-21(19)27-3)20-16-24-22(25-18(20)2)26-13-9-5-4-6-10-14-26/h7-8,11-12,16-17,23H,4-6,9-10,13-15H2,1-3H3
• InChIKey: JQTJMAGLHXPEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(2-methoxyphenyl)methyl]amine
• IUPAC传统名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(2-methoxyphenyl)methyl]amine
• 别名: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-(2-methoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.763096
• LogD (pH = 7.4): 3.497725
• Log P: 4.2491646
• 摩尔折射率: 111.775 cm^3
• 极化性: 42.771496 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 4.11
• LOG S: -4.93
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5