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

• ChemBase编号: 778227
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nnc(s2)C)CCC1
• Canonical SMILES: Cc1nnc(s1)CN1CCCC1c1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H19N5S/c1-10-5-6-12-13(8-10)18-16(17-12)14-4-3-7-21(14)9-15-20-19-11(2)22-15/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,17,18)
• InChIKey: HRZSXYFAXPOEQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.61367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.656083
• LogD (pH = 7.4): 2.0914612
• Log P: 2.1009927
• 摩尔折射率: 88.8772 cm^3
• 极化性: 34.67466 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.45
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3