3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrazine-2-carbonitrile

• ChemBase编号: 679921
• 分子式: C13H13N5S
• 平均质量: 271.34082
• 单一同位素质量: 271.08916644
• SMILES: c12nc(sc1CCCC2Nc1c(C#N)nccn1)C
• Canonical SMILES: N#Cc1nccnc1NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C13H13N5S/c1-8-17-12-9(3-2-4-11(12)19-8)18-13-10(7-14)15-5-6-16-13/h5-6,9H,2-4H2,1H3,(H,16,18)
• InChIKey: QIDQMMJTYYZPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrazine-2-carbonitrile
• 别名: 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-pyrazinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.885267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7056121
• LogD (pH = 7.4): 1.708273
• Log P: 1.7083071
• 摩尔折射率: 73.5356 cm^3
• 极化性: 27.23521 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.73
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2