6-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 607744
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(cc(nc1C)C1CCN(c2ncc(Cn3cncc3)cc2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C19H22N6O/c1-14-22-17(10-19(26)23-14)16-4-7-25(8-5-16)18-3-2-15(11-21-18)12-24-9-6-20-13-24/h2-3,6,9-11,13,16H,4-5,7-8,12H2,1H3,(H,22,23,26)
• InChIKey: AYNMMWJMQCCQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.28
• LOG S: -2.83
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.1181204
• LogD (pH = 7.4): 2.5742028
• Log P: 2.691071
• 摩尔折射率: 101.0781 cm^3
• 极化性: 37.321243 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.693378
• 质子受体: 6
• 质子供体: 1