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

• ChemBase编号: 551524
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(sc2)NC)CCC1
• Canonical SMILES: CNc1scc(n1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C17H21N5S/c1-11-5-6-13-14(8-11)21-16(20-13)15-4-3-7-22(15)9-12-10-23-17(18-2)19-12/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: YZDKOUBRGWSCNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3204618
• LogD (pH = 7.4): 3.0049033
• Log P: 3.0270083
• 摩尔折射率: 94.1316 cm^3
• 极化性: 36.750145 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.25
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4