N7-(4-cyano-2-fluorophenyl)-2,N3,N3-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide

• ChemBase编号: 759931
• 分子式: C18H19FN6O2
• 平均质量: 370.3808632
• 单一同位素质量: 370.1553521
• SMILES: c1(n2c(nc1C)CN(C(=O)Nc1c(cc(C#N)cc1)F)CC2)C(=O)N(C)C
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N1CCn2c(C1)nc(c2C(=O)N(C)C)C
• InChI: InChI=1S/C18H19FN6O2/c1-11-16(17(26)23(2)3)25-7-6-24(10-15(25)21-11)18(27)22-14-5-4-12(9-20)8-13(14)19/h4-5,8H,6-7,10H2,1-3H3,(H,22,27)
• InChIKey: WLBOZUYNLJUCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N7-(4-cyano-2-fluorophenyl)-2,N3,N3-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide
• IUPAC传统名: N7-(4-cyano-2-fluorophenyl)-2,N3,N3-trimethyl-5H,6H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide
• 别名: N~7~-(4-cyano-2-fluorophenyl)-N~3~,N~3~,2-trimethyl-5,6-dihydroimidazo[1,2-a]pyrazine-3,7(8H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.29283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3854273
• LogD (pH = 7.4): 0.40395012
• Log P: 0.4042453
• 摩尔折射率: 98.492 cm^3
• 极化性: 35.60264 Å^3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.84
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 2