N-(1-methanesulfonylpiperidin-4-yl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 460010
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O3S/c1-10-12(19-7-3-6-15-14(19)16-10)13(20)17-11-4-8-18(9-5-11)23(2,21)22/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,17,20)
• InChIKey: XWKAGQPHKQWFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-[1-(methylsulfonyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.906067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3183565
• LogD (pH = 7.4): -2.3182793
• Log P: -2.318278
• 摩尔折射率: 86.557 cm^3
• 极化性: 32.757885 Å^3
• 极化表面积: 96.67 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: 0.03
• LOG S: -3.0
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 2