3-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 717040
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(cn(nc1)C)CN(Cc1c(nccc1)NC)CCOC
• Canonical SMILES: COCCN(Cc1cccnc1NC)Cc1cnn(c1)C
• InChI: InChI=1S/C15H23N5O/c1-16-15-14(5-4-6-17-15)12-20(7-8-21-3)11-13-9-18-19(2)10-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,16,17)
• InChIKey: KFIRRSZFUVJAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}-N-methylpyridin-2-amine
• 别名: 3-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58779466
• LogD (pH = 7.4): 0.74763376
• Log P: 0.86956346
• 摩尔折射率: 97.5106 cm^3
• 极化性: 31.992983 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.06
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 8