6-methyl-2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 700999
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2c(ncs2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1scnc1C
• InChI: InChI=1S/C17H20N4S/c1-11-5-6-13-14(8-11)20-17(19-13)15-4-3-7-21(15)9-16-12(2)18-10-22-16/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H,19,20)
• InChIKey: XMDCHRQHFOFTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.613708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3203909
• LogD (pH = 7.4): 2.825395
• Log P: 3.0523179
• 摩尔折射率: 89.3623 cm^3
• 极化性: 35.542416 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.42
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3