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

• ChemBase编号: 389776
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C17H18N6OS/c24-16(14-10-23-8-7-19-9-15(23)22-14)20-6-3-13-11-25-17(21-13)12-1-4-18-5-2-12/h1-2,4-5,10-11,19H,3,6-9H2,(H,20,24)
• InChIKey: LXVUIPUWXIUNHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.314009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6069642
• LogD (pH = 7.4): 0.44632685
• Log P: 0.50745726
• 摩尔折射率: 105.0615 cm^3
• 极化性: 36.673473 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.09
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5