methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 467503
• 分子式: C15H22N4S2
• 平均质量: 322.49198
• 单一同位素质量: 322.12858872
• SMILES: c1(ncc(s1)CN(CCc1c(ncs1)C)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)CCc1scnc1C
• InChI: InChI=1S/C15H22N4S2/c1-12-14(20-11-17-12)5-8-18(2)10-13-9-16-15(21-13)19-6-3-4-7-19/h9,11H,3-8,10H2,1-2H3
• InChIKey: VEACEFRFMMYQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07196414
• LogD (pH = 7.4): 1.8395478
• Log P: 2.8397028
• 摩尔折射率: 90.0981 cm^3
• 极化性: 33.826843 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.65
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6