{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 658912
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(nc(c(cn1)C(NCc1nc(ccc1)C)C)C)N1CCCCCCC1
• Canonical SMILES: Cc1cccc(n1)CNC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C21H31N5/c1-16-10-9-11-19(24-16)14-22-17(2)20-15-23-21(25-18(20)3)26-12-7-5-4-6-8-13-26/h9-11,15,17,22H,4-8,12-14H2,1-3H3
• InChIKey: MQWSJGXHDRDNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4493756
• LogD (pH = 7.4): 3.0647502
• Log P: 3.4020057
• 摩尔折射率: 107.2242 cm^3
• 极化性: 41.121243 Å^3
• 极化表面积: 53.94 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: 3.19
• LOG S: -4.95
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5