methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 723378
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(c2sccc2)ncc(cn1)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1cccs1)CCCc1nccn1C
• InChI: InChI=1S/C17H21N5S/c1-21(8-3-6-16-18-7-9-22(16)2)13-14-11-19-17(20-12-14)15-5-4-10-23-15/h4-5,7,9-12H,3,6,8,13H2,1-2H3
• InChIKey: HDAGGQMJMWLBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl]{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-{[2-(2-thienyl)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2231694
• LogD (pH = 7.4): 1.2587448
• Log P: 2.4066412
• 摩尔折射率: 104.8115 cm^3
• 极化性: 36.308598 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.17
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7