N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 510439
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCNc1ccncc1C
• InChI: InChI=1S/C15H20N6O/c1-11-8-16-3-2-12(11)18-4-5-19-15(22)13-10-21-7-6-17-9-14(21)20-13/h2-3,8,10,17H,4-7,9H2,1H3,(H,16,18)(H,19,22)
• InChIKey: OXGJTESGJQPEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.301659
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5268044
• LogD (pH = 7.4): -1.424431
• Log P: -0.43114316
• 摩尔折射率: 85.2857 cm^3
• 极化性: 31.520224 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.08
• LOG S: -2.63
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 5