2-(3-aminopyrrolidine-1-carbonyl)-6-(4-methoxyphenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 710556
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)OC)c1)C(=O)N1CC(CC1)N
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCC(C1)N
• InChI: InChI=1S/C19H21N5O3/c1-22-16(12-3-5-14(27-2)6-4-12)11-24-10-15(21-17(24)19(22)26)18(25)23-8-7-13(20)9-23/h3-6,10-11,13H,7-9,20H2,1-2H3
• InChIKey: PRAUQOGZGTYMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-aminopyrrolidine-1-carbonyl)-6-(4-methoxyphenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-(3-aminopyrrolidine-1-carbonyl)-6-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 2-[(3-aminopyrrolidin-1-yl)carbonyl]-6-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0589354
• LogD (pH = 7.4): -2.028427
• Log P: -0.083976865
• 摩尔折射率: 100.8296 cm^3
• 极化性: 37.829628 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.63
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 3