6-(2-chlorophenyl)-8-oxo-N-(piperidin-4-yl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 495908
• 分子式: C21H22ClN5O2
• 平均质量: 411.88468
• 单一同位素质量: 411.14620265
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NC1CCNCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN5O2/c1-2-11-27-18(15-5-3-4-6-16(15)22)13-26-12-17(25-19(26)21(27)29)20(28)24-14-7-9-23-10-8-14/h2-6,12-14,23H,1,7-11H2,(H,24,28)
• InChIKey: RDEMQABDPYMPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-8-oxo-N-(piperidin-4-yl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-8-oxo-N-(piperidin-4-yl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2-chlorophenyl)-8-oxo-N-piperidin-4-yl-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5423495
• LogD (pH = 7.4): -0.8580289
• Log P: 1.677853
• 摩尔折射率: 113.0772 cm^3
• 极化性: 42.462563 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.98
• 极化表面积: 80.43 Å^2
• 可自由旋转的化学键: 5