7-[2-(3-phenylpyrrolidin-1-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 581658
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n2c(nc1)CN(C(=O)CN1CC(CC1)c1ccccc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c20-19(26)16-10-21-17-12-23(8-9-24(16)17)18(25)13-22-7-6-15(11-22)14-4-2-1-3-5-14/h1-5,10,15H,6-9,11-13H2,(H2,20,26)
• InChIKey: LNOAYBCVXTVZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-phenylpyrrolidin-1-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(3-phenylpyrrolidin-1-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(3-phenylpyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6738982
• LogD (pH = 7.4): -0.90611255
• Log P: -0.28490135
• 摩尔折射率: 98.5739 cm^3
• 极化性: 37.36033 Å^3
• 极化表面积: 84.46 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: 1
• Log P: 1.03
• LOG S: -2.66
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4