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

• ChemBase编号: 611690
• 分子式: C16H19ClN6O2
• 平均质量: 362.81406
• 单一同位素质量: 362.12580156
• SMILES: c1(n2c(nc1C)CN(C(=O)Nc1cnc(Cl)cc1)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCn2c(C1)nc(c2C(=O)N(C)C)C)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C16H19ClN6O2/c1-10-14(15(24)21(2)3)23-7-6-22(9-13(23)19-10)16(25)20-11-4-5-12(17)18-8-11/h4-5,8H,6-7,9H2,1-3H3,(H,20,25)
• InChIKey: YRTUTILRDGNUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.83
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.38

JChem

• 摩尔折射率: 96.2632 cm^3
• 极化性: 35.132267 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.075818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.006823138
• LogD (pH = 7.4): 0.01174551
• Log P: 0.011996594