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

• ChemBase编号: 740111
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(Cc2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)Cc1cc(O)nc(n1)C)O
• InChI: InChI=1S/C18H25N5O2/c1-3-17(24)12-23-10-15(9-19-23)14-4-6-22(7-5-14)11-16-8-18(25)21-13(2)20-16/h4,8-10,17,24H,3,5-7,11-12H2,1-2H3,(H,20,21,25)
• InChIKey: FBIMZFHBSBVUMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.95922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1462268
• LogD (pH = 7.4): 1.8370987
• Log P: 1.8593395
• 摩尔折射率: 109.2817 cm^3
• 极化性: 36.900944 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.89
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6