N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 713809
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1cn2c(n1)CNCC2)C
• InChI: InChI=1S/C16H23N5OS/c1-11-4-7-23-15(11)13(20(2)3)8-18-16(22)12-10-21-6-5-17-9-14(21)19-12/h4,7,10,13,17H,5-6,8-9H2,1-3H3,(H,18,22)
• InChIKey: CRTANXNUABRJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.292609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5787115
• LogD (pH = 7.4): 0.24416679
• Log P: 1.2277963
• 摩尔折射率: 92.3516 cm^3
• 极化性: 35.134193 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.16
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5