3-{[6-(3-chlorophenyl)-7-(cyclopropylmethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide

• ChemBase编号: 790937
• 分子式: C20H20ClN5O3
• 平均质量: 413.8575
• 单一同位素质量: 413.12546721
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)cc(n1)C(=O)NCCC(=O)N
• Canonical SMILES: NC(=O)CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC1CC1
• InChI: InChI=1S/C20H20ClN5O3/c21-14-3-1-2-13(8-14)16-11-25-10-15(19(28)23-7-6-17(22)27)24-18(25)20(29)26(16)9-12-4-5-12/h1-3,8,10-12H,4-7,9H2,(H2,22,27)(H,23,28)
• InChIKey: NDXCCHZASHXFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-(3-chlorophenyl)-7-(cyclopropylmethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• IUPAC传统名: 3-{[6-(3-chlorophenyl)-7-(cyclopropylmethyl)-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-6-(3-chlorophenyl)-7-(cyclopropylmethyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.919833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99147564
• LogD (pH = 7.4): 0.9914756
• Log P: 0.99147564
• 摩尔折射率: 108.3063 cm^3
• 极化性: 40.603325 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -3.04
• 极化表面积: 111.49 Å^2
• 可自由旋转的化学键: 7