N,6-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 397744
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1c(nc(cc1N(Cc1cn(nc1)C(C)C)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C18H22N6/c1-13(2)24-12-15(9-20-24)11-23(4)17-8-14(3)21-18(22-17)16-6-5-7-19-10-16/h5-10,12-13H,11H2,1-4H3
• InChIKey: LVJWWEFQMFBVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.563632
• LogD (pH = 7.4): 3.0124617
• Log P: 3.0226488
• 摩尔折射率: 117.9935 cm^3
• 极化性: 36.346745 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.72
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5