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

• ChemBase编号: 373734
• 分子式: C13H13N5S
• 平均质量: 271.34082
• 单一同位素质量: 271.08916644
• SMILES: n1c2c(sc1CNc1c(C#N)nccn1)CCCC2
• Canonical SMILES: N#Cc1nccnc1NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C13H13N5S/c14-7-10-13(16-6-5-15-10)17-8-12-18-9-3-1-2-4-11(9)19-12/h5-6H,1-4,8H2,(H,16,17)
• InChIKey: IZFNKPHUAZMBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.761713
• LogD (pH = 7.4): 1.7621198
• Log P: 1.762125
• 摩尔折射率: 73.7456 cm^3
• 极化性: 27.235685 Å^3
• 极化表面积: 74.49 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: 1.61
• LOG S: -2.82
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3