5-[({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 549690
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(ncc(c1)CN(Cc1cnc(N(C)C)cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C20H25N5O/c1-23(2)20-9-8-16(11-21-20)13-24(3)14-17-12-22-25(15-17)18-6-5-7-19(10-18)26-4/h5-12,15H,13-14H2,1-4H3
• InChIKey: VDGVUDVHCNIMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-[({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]-N,N-dimethylpyridin-2-amine
• 别名: 5-{[{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0913012
• LogD (pH = 7.4): 2.7266197
• Log P: 3.0520918
• 摩尔折射率: 106.6234 cm^3
• 极化性: 40.5014 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.93
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7