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

• ChemBase编号: 494310
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c1(nc(c(cn1)C(NCc1cn(nc1)C(C)C)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H34N6/c1-16(2)27-15-19(13-24-27)12-22-17(3)20-14-23-21(25-18(20)4)26-10-8-6-5-7-9-11-26/h13-17,22H,5-12H2,1-4H3
• InChIKey: CRGCYHBDYDVQJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1162105
• LogD (pH = 7.4): 2.850853
• Log P: 3.608079
• 摩尔折射率: 123.3826 cm^3
• 极化性: 42.49657 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.31
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5