N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 663657
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H26N4O/c1-20(2,11-14-9-15-5-3-4-6-16(15)10-14)23-19(25)17-13-24-8-7-21-12-18(24)22-17/h3-6,13-14,21H,7-12H2,1-2H3,(H,23,25)
• InChIKey: UNZASURUBAABMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.537024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3793848
• LogD (pH = 7.4): 2.4291365
• Log P: 2.490178
• 摩尔折射率: 98.9318 cm^3
• 极化性: 37.82373 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.78
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4