6-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 617576
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C19H22N6O/c1-14-22-17(9-19(26)23-14)16-3-2-7-25(12-16)18-5-4-15(10-21-18)11-24-8-6-20-13-24/h4-6,8-10,13,16H,2-3,7,11-12H2,1H3,(H,22,23,26)
• InChIKey: RNOWXQMFAYNUQP-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-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• 摩尔折射率: 100.9241 cm^3
• 极化性: 37.32083 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: 12.671344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2687058
• LogD (pH = 7.4): 2.7207742
• Log P: 2.8370106

Provided by Chembridge

• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.83