4-{4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase编号: 863486
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(Cc2c(n(nc2)C)C2CC2)CC1
• Canonical SMILES: CN(c1nc(C)c(c(n1)N1CCN(CC1)Cc1cnn(c1C1CC1)C)C)C
• InChI: InChI=1S/C20H31N7/c1-14-15(2)22-20(24(3)4)23-19(14)27-10-8-26(9-11-27)13-17-12-21-25(5)18(17)16-6-7-16/h12,16H,6-11,13H2,1-5H3
• InChIKey: KDFFEHICZIDHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: 4-{4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-N,N,5,6-tetramethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4480303
• LogD (pH = 7.4): 2.2926037
• Log P: 2.8066416
• 摩尔折射率: 123.3809 cm^3
• 极化性: 40.90624 Å^3
• 极化表面积: 53.32 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: 2.23
• LOG S: -2.79
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5