8-oxo-7-(prop-2-en-1-yl)-N-[(3S)-pyrrolidin-3-yl]-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 538909
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)N[C@H]1CCNC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N[C@@H]1CNCC1)c1cccs1
• InChI: InChI=1S/C18H19N5O2S/c1-2-7-23-14(15-4-3-8-26-15)11-22-10-13(21-16(22)18(23)25)17(24)20-12-5-6-19-9-12/h2-4,8,10-12,19H,1,5-7,9H2,(H,20,24)/t12-/m0/s1
• InChIKey: GQTLSPAYKDMPDK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 8-oxo-7-(prop-2-en-1-yl)-N-[(3S)-pyrrolidin-3-yl]-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 8-oxo-7-(prop-2-en-1-yl)-N-[(3S)-pyrrolidin-3-yl]-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-8-oxo-N-[(3S)-pyrrolidin-3-yl]-6-(2-thienyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.029974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3061144
• LogD (pH = 7.4): -1.8847713
• Log P: 0.9267299
• 摩尔折射率: 100.2969 cm^3
• 极化性: 37.424076 Å^3
• 极化表面积: 79.26 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: 0.99
• LOG S: -2.74
• 极化表面积: 80.43 Å^2
• 可自由旋转的化学键: 5