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

• ChemBase编号: 726350
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: c1(ncc(s1)CN(CCc1nc2c([nH]1)cccc2C)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H25N5S/c1-14-6-5-7-16-18(14)22-17(21-16)8-11-23(2)13-15-12-20-19(25-15)24-9-3-4-10-24/h5-7,12H,3-4,8-11,13H2,1-2H3,(H,21,22)
• InChIKey: WHGRVAGROLPCIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7336153
• LogD (pH = 7.4): 2.8897843
• Log P: 3.738298
• 摩尔折射率: 103.6268 cm^3
• 极化性: 40.362267 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.64
• LOG S: -3.04
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6