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

• ChemBase编号: 486382
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: n1(c(ncc1)C)CCN(Cc1cnc(c2sccc2)nc1)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1cccs1)CCn1ccnc1C
• InChI: InChI=1S/C16H19N5S/c1-13-17-5-6-21(13)8-7-20(2)12-14-10-18-16(19-11-14)15-4-3-9-22-15/h3-6,9-11H,7-8,12H2,1-2H3
• InChIKey: ANLXNVVKDWRBJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81282675
• LogD (pH = 7.4): 1.4396185
• Log P: 2.0520654
• 摩尔折射率: 99.9472 cm^3
• 极化性: 34.46651 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.96
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6