1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 758126
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H21N5O2/c1-13-4-5-15(21-12-13)19(26)6-10-23(11-7-19)17(25)16-14(2)22-18-20-8-3-9-24(16)18/h3-5,8-9,12,26H,6-7,10-11H2,1-2H3
• InChIKey: OYBRJFJMEQRBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31410635
• LogD (pH = 7.4): -0.19717506
• Log P: -0.19544066
• 摩尔折射率: 98.8692 cm^3
• 极化性: 36.588932 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.14
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2