N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 457592
• 分子式: C16H15N5OS2
• 平均质量: 357.4532
• 单一同位素质量: 357.07180213
• SMILES: c1(nc2c(s1)CCCC2)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H15N5OS2/c22-14(16-21-11-3-1-2-4-13(11)24-16)19-7-10-9-23-15(20-10)12-8-17-5-6-18-12/h5-6,8-9H,1-4,7H2,(H,19,22)
• InChIKey: KVSYQVNKHYLLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.29
• 极化表面积: 80.66 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.528217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9825212
• LogD (pH = 7.4): 1.9825201
• Log P: 1.982523
• 摩尔折射率: 101.4298 cm^3
• 极化性: 35.211243 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4