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

• ChemBase编号: 862384
• 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)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)CNCC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N5OS/c1-20(10-15-19-11-4-2-3-5-13(11)23-15)16(22)12-9-21-7-6-17-8-14(21)18-12/h2-5,9,17H,6-8,10H2,1H3
• InChIKey: LLVVLOIPLZVEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-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): 0.050583504
• LogD (pH = 7.4): 1.0992908
• Log P: 1.1601504
• 摩尔折射率: 88.0256 cm^3
• 极化性: 34.796547 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: 0.49
• LOG S: -2.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3