methyl(pyridin-3-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 577094
• 分子式: C16H16N4S
• 平均质量: 296.39004
• 单一同位素质量: 296.10956753
• SMILES: c1(c2sccc2)ncc(cn1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cccnc1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C16H16N4S/c1-20(11-13-4-2-6-17-8-13)12-14-9-18-16(19-10-14)15-5-3-7-21-15/h2-10H,11-12H2,1H3
• InChIKey: UEDPDVLOUYCCLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-3-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl(pyridin-3-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-pyridin-3-yl-N-{[2-(2-thienyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8781215
• LogD (pH = 7.4): 2.293366
• Log P: 2.461748
• 摩尔折射率: 96.0217 cm^3
• 极化性: 33.23213 Å^3
• 极化表面积: 41.91 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: 2.06
• LOG S: -0.81
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5