methyl[1-(pyrazin-2-yl)propan-2-yl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 575508
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: n1c(sc2c1CCCC2)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H22N4S/c1-12(9-13-10-17-7-8-18-13)20(2)11-16-19-14-5-3-4-6-15(14)21-16/h7-8,10,12H,3-6,9,11H2,1-2H3
• InChIKey: HRVOQBADMUDPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrazin-2-yl)propan-2-yl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: methyl[1-(pyrazin-2-yl)propan-2-yl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: N-methyl-1-pyrazin-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.029327882
• LogD (pH = 7.4): 1.7084148
• Log P: 2.1293993
• 摩尔折射率: 85.0274 cm^3
• 极化性: 33.03286 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.78
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5