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

• ChemBase编号: 365136
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N5OS/c22-16(12-10-21-8-7-17-9-14(21)19-12)18-6-5-15-20-11-3-1-2-4-13(11)23-15/h1-4,10,17H,5-9H2,(H,18,22)
• InChIKey: UPNZVFBHISNHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(1,3-benzothiazol-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): 0.062266964
• LogD (pH = 7.4): 1.1123974
• Log P: 1.1734872
• 摩尔折射率: 87.8283 cm^3
• 极化性: 34.796284 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: 1.09
• LOG S: -2.52
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4