1-[6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 383844
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)c1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCNC(=O)CC1)c1cc(oc1C)C
• InChI: InChI=1S/C21H23N5O4/c1-4-7-26-17(15-10-13(2)30-14(15)3)12-25-11-16(23-19(25)21(26)29)20(28)24-8-5-18(27)22-6-9-24/h4,10-12H,1,5-9H2,2-3H3,(H,22,27)
• InChIKey: QJZUTUIFFWAUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carbonyl]-1,4-diazepan-5-one
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-2-[(5-oxo-1,4-diazepan-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 13.536985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15329885
• LogD (pH = 7.4): 0.1532986
• Log P: 0.15329888
• 摩尔折射率: 111.3594 cm^3
• 极化性: 40.731014 Å^3
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.98
• 极化表面积: 101.85 Å^2
• 可自由旋转的化学键: 4