N,N-dimethyl-5-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 827348
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(ncc(c1)CN(Cc1cnc(N(C)C)cc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(nc1)N(C)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H23N5/c1-22(2)19-10-9-16(11-20-19)13-23(3)14-17-12-21-24(15-17)18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3
• InChIKey: WFEFGXOPLYYAJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2488874
• LogD (pH = 7.4): 2.8842442
• Log P: 3.209763
• 摩尔折射率: 100.1602 cm^3
• 极化性: 38.00675 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.05
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6