N,N,2-trimethyl-7-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 762124
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(n2c(nc1C)CN(C(=O)c1c3c([nH]c(=O)c1)cccc3)CC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1CCN(C2)C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H21N5O3/c1-12-18(20(28)23(2)3)25-9-8-24(11-16(25)21-12)19(27)14-10-17(26)22-15-7-5-4-6-13(14)15/h4-7,10H,8-9,11H2,1-3H3,(H,22,26)
• InChIKey: DVKVOFRIZZKRGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: N,N,2-trimethyl-7-(2-oxo-1H-quinoline-4-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: N,N,2-trimethyl-7-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.376688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20952892
• LogD (pH = 7.4): -0.1909198
• Log P: -0.19067656
• 摩尔折射率: 106.0569 cm^3
• 极化性: 38.724976 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.52
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 2