3-[({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)methyl]pyridin-2-amine

• ChemBase编号: 357033
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2c(nccc2)N)C)ccc1
• Canonical SMILES: CN(Cc1cccnc1N)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N5/c1-14-10-15(2)24(22-14)18-8-4-6-16(11-18)12-23(3)13-17-7-5-9-21-19(17)20/h4-11H,12-13H2,1-3H3,(H2,20,21)
• InChIKey: JGJYSXBDNLKQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)methyl]pyridin-2-amine
• IUPAC传统名: 3-[({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amino)methyl]pyridin-2-amine
• 别名: 3-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl](methyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0436147
• LogD (pH = 7.4): 1.8562427
• Log P: 2.603725
• 摩尔折射率: 100.1732 cm^3
• 极化性: 37.84371 Å^3
• 极化表面积: 59.97 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.15
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5