methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 793496
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: n1c([nH]cc1C)CN(Cc1cnc(c2sccc2)nc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C15H17N5S/c1-11-6-16-14(19-11)10-20(2)9-12-7-17-15(18-8-12)13-4-3-5-21-13/h3-8H,9-10H2,1-2H3,(H,16,19)
• InChIKey: FDEHSMCZGIPCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-{[2-(2-thienyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0610276
• LogD (pH = 7.4): 1.8763442
• Log P: 1.9067023
• 摩尔折射率: 95.0519 cm^3
• 极化性: 32.7049 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.86
• LOG S: -1.96
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5