methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 560210
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(ncc(s1)CN(Cc1nc2c(nc1)cccc2)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H21N5S/c1-22(12-14-10-19-16-6-2-3-7-17(16)21-14)13-15-11-20-18(24-15)23-8-4-5-9-23/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3
• InChIKey: YNLNPPHXMZLNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})(quinoxalin-2-ylmethyl)amine
• 别名: N-methyl-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0754392
• LogD (pH = 7.4): 2.9933352
• Log P: 3.0357437
• 摩尔折射率: 96.5189 cm^3
• 极化性: 38.244774 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.91
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5