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

• ChemBase编号: 407156
• 分子式: C13H15N5O2S
• 平均质量: 305.3555
• 单一同位素质量: 305.09464575
• SMILES: c1(C(=O)N2Cc3n(c(cn3)C(=O)N)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCn2c(C1)ncc2C(=O)N)C
• InChI: InChI=1S/C13H15N5O2S/c1-7-11(21-8(2)16-7)13(20)17-3-4-18-9(12(14)19)5-15-10(18)6-17/h5H,3-4,6H2,1-2H3,(H2,14,19)
• InChIKey: MLPHVRPVEFYTEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2097409
• LogD (pH = 7.4): -1.1815068
• Log P: -1.1811326
• 摩尔折射率: 77.7325 cm^3
• 极化性: 28.665966 Å^3
• 极化表面积: 94.11 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: -0.03
• LOG S: -2.71
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 2