2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 445807
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CCN(Cc3ncccc3C)CC2)ncc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N7/c1-15-6-5-8-22-19(15)14-27-10-12-28(13-11-27)21-23-9-7-18(24-21)20-16(2)25-26(4)17(20)3/h5-9H,10-14H2,1-4H3
• InChIKey: BBZNVZNXUJKFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-(trimethylpyrazol-4-yl)pyrimidine
• 别名: 2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4874977
• LogD (pH = 7.4): 2.519228
• Log P: 2.5772462
• 摩尔折射率: 123.5305 cm^3
• 极化性: 43.202587 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -0.42
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4