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

• ChemBase编号: 338375
• 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(Cc2nc(sc2)C)CCC1
• Canonical SMILES: Cc1scc(n1)CN1CCCC1c1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H20N4S/c1-11-5-6-14-15(8-11)20-17(19-14)16-4-3-7-21(16)9-13-10-22-12(2)18-13/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,19,20)
• InChIKey: VODCRCDRQJFBHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2659492
• LogD (pH = 7.4): 2.9696321
• Log P: 2.9930449
• 摩尔折射率: 88.9052 cm^3
• 极化性: 35.543022 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: 2.48
• LOG S: -2.59
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3