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

• ChemBase编号: 338021
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nc2n(c1)CCNC2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H19N5OS/c1-9-10(2)21-13(17-9)3-4-16-14(20)11-8-19-6-5-15-7-12(19)18-11/h8,15H,3-7H2,1-2H3,(H,16,20)
• InChIKey: OFJBOIGHMLOXSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64300483
• LogD (pH = 7.4): 0.40818176
• Log P: 0.46928495
• 摩尔折射率: 81.6138 cm^3
• 极化性: 30.844522 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.02
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4