7-[2-(methylamino)-1,3-thiazole-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 380760
• 分子式: C12H14N6O2S
• 平均质量: 306.34356
• 单一同位素质量: 306.08989472
• SMILES: c1(n2c(nc1)CN(C(=O)c1nc(sc1)NC)CC2)C(=O)N
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C12H14N6O2S/c1-14-12-16-7(6-21-12)11(20)17-2-3-18-8(10(13)19)4-15-9(18)5-17/h4,6H,2-3,5H2,1H3,(H2,13,19)(H,14,16)
• InChIKey: JCBMFTPZXGXXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(methylamino)-1,3-thiazole-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(methylamino)-1,3-thiazole-4-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.870552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0536559
• LogD (pH = 7.4): -1.0255016
• Log P: -1.0251285
• 摩尔折射率: 78.2113 cm^3
• 极化性: 28.157656 Å^3
• 极化表面积: 106.14 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: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.36
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3