2-methyl-6-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 782325
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H23N5O/c1-13-17(24-8-4-3-5-18(24)20-13)12-23-9-6-15(7-10-23)16-11-19(25)22-14(2)21-16/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3,(H,21,22,25)
• InChIKey: SXGYPCSACVKTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.694618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6013201
• LogD (pH = 7.4): 1.369388
• Log P: 2.2970457
• 摩尔折射率: 98.9189 cm^3
• 极化性: 36.992332 Å^3
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.97
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3