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

• ChemBase编号: 601688
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(c1nc2n(c1)CCNC2)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C15H19N5OS/c21-15(11-9-20-7-6-16-8-13(20)18-11)17-5-4-14-19-10-2-1-3-12(10)22-14/h9,16H,1-8H2,(H,17,21)
• InChIKey: UWPNYHXGAMPWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][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): -0.4058215
• LogD (pH = 7.4): 0.6449964
• Log P: 0.7060949
• 摩尔折射率: 84.3615 cm^3
• 极化性: 31.960644 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: 0.9
• LOG S: -2.28
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4