6-{[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 450482
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(cn(nc1)Cc1ccccc1)C1=CCN(Cc2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(CN2CCC(=CC2)c2cnn(c2)Cc2ccccc2)nc(n1)C
• InChI: InChI=1S/C21H23N5O/c1-16-23-20(11-21(27)24-16)15-25-9-7-18(8-10-25)19-12-22-26(14-19)13-17-5-3-2-4-6-17/h2-7,11-12,14H,8-10,13,15H2,1H3,(H,23,24,27)
• InChIKey: XEQUPIGSROUSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{[4-(1-benzylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-2-methylpyrimidin-4-ol
• 别名: 6-{[4-(1-benzyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.959942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6611888
• LogD (pH = 7.4): 3.3512356
• Log P: 3.373422
• 摩尔折射率: 118.6592 cm^3
• 极化性: 40.34437 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.41
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5