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

• ChemBase编号: 702245
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n2c(nc1)CN(C(=O)C(N1CCCC1)c1cnccc1)CC2)C(=O)N
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C18H22N6O2/c19-17(25)14-11-21-15-12-23(8-9-24(14)15)18(26)16(22-6-1-2-7-22)13-4-3-5-20-10-13/h3-5,10-11,16H,1-2,6-9,12H2,(H2,19,25)
• InChIKey: NCZYBCMMUHHISZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.840743
• LogD (pH = 7.4): -1.300998
• Log P: -1.0649211
• 摩尔折射率: 96.2083 cm^3
• 极化性: 36.55504 Å^3
• 极化表面积: 97.35 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.04
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4