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

• ChemBase编号: 445806
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)N[C@H](CO)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N[C@H](CO)C)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4O3/c1-3-8-24-16(13-6-4-5-7-14(13)20)10-23-9-15(22-17(23)19(24)27)18(26)21-12(2)11-25/h3-7,9-10,12,25H,1,8,11H2,2H3,(H,21,26)/t12-/m0/s1
• InChIKey: KHTMHTINHRHRRK-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.986577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7605678
• LogD (pH = 7.4): 1.7605677
• Log P: 1.7605678
• 摩尔折射率: 103.6319 cm^3
• 极化性: 38.63353 Å^3
• 极化表面积: 87.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.5
• 极化表面积: 88.63 Å^2