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

• ChemBase编号: 522582
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N1CC(O)CCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC(C1)O)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-2-9-26-18(15-7-3-4-8-16(15)22)13-25-12-17(23-19(25)21(26)29)20(28)24-10-5-6-14(27)11-24/h2-4,7-8,12-14,27H,1,5-6,9-11H2
• InChIKey: LTHFSGMPJCLMQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0332334
• LogD (pH = 7.4): 2.0332334
• Log P: 2.0332334
• 摩尔折射率: 111.321 cm^3
• 极化性: 41.582066 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.96
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4