4-methyl-6-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 393867
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H25N7/c1-15-12-18(23-20(21)22-15)27-10-8-26(9-11-27)14-17-13-25(2)24-19(17)16-6-4-3-5-7-16/h3-7,12-13H,8-11,14H2,1-2H3,(H2,21,22,23)
• InChIKey: DUOZSUNCLLGSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0809934
• LogD (pH = 7.4): 1.7005987
• Log P: 2.7659955
• 摩尔折射率: 121.0326 cm^3
• 极化性: 41.704063 Å^3
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.53
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 4