6-(2-chlorophenyl)-2-(3-methylpiperidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 685067
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N1CC(CCC1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC(C1)C)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O2/c1-3-10-27-19(16-8-4-5-9-17(16)23)14-26-13-18(24-20(26)22(27)29)21(28)25-11-6-7-15(2)12-25/h3-5,8-9,13-15H,1,6-7,10-12H2,2H3
• InChIKey: HQQKXWPPQBKLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-2-(3-methylpiperidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-chlorophenyl)-2-(3-methylpiperidine-1-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(2-chlorophenyl)-2-[(3-methylpiperidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4731097
• LogD (pH = 7.4): 3.4731097
• Log P: 3.4731097
• 摩尔折射率: 114.4311 cm^3
• 极化性: 42.76982 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.71
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4