N-[2-(dimethylamino)ethyl]-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 632096
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)NCCN(C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCN(C)C)c1cccs1
• InChI: InChI=1S/C18H21N5O2S/c1-4-8-23-14(15-6-5-10-26-15)12-22-11-13(20-16(22)18(23)25)17(24)19-7-9-21(2)3/h4-6,10-12H,1,7-9H2,2-3H3,(H,19,24)
• InChIKey: HQOVRJCYYPIZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-[2-(dimethylamino)ethyl]-8-oxo-6-(2-thienyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.925122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.526174
• LogD (pH = 7.4): 0.2224088
• Log P: 1.361576
• 摩尔折射率: 103.025 cm^3
• 极化性: 38.142307 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.97
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 7