N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 716080
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H23N5O2/c25-18(16-13-24-10-7-20-12-17(24)22-16)21-11-14-3-5-15(6-4-14)19(26)23-8-1-2-9-23/h3-6,13,20H,1-2,7-12H2,(H,21,25)
• InChIKey: JMFFBERXUNXSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[4-(1-pyrrolidinylcarbonyl)benzyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.257638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6840056
• LogD (pH = 7.4): 0.36581823
• Log P: 0.4268719
• 摩尔折射率: 99.144 cm^3
• 极化性: 37.14165 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.52
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4