N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 729610
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(C(c1scnc1)C)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)CNCC2)C(c1cncs1)C
• InChI: InChI=1S/C13H17N5OS/c1-9(11-5-15-8-20-11)17(2)13(19)10-7-18-4-3-14-6-12(18)16-10/h5,7-9,14H,3-4,6H2,1-2H3
• InChIKey: CTXVTDNVVJDVFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9549095
• LogD (pH = 7.4): 0.09372085
• Log P: 0.15456529
• 摩尔折射率: 77.0392 cm^3
• 极化性: 29.170534 Å^3
• 极化表面积: 63.05 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: 1
• Log P: -1.49
• LOG S: -1.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3