dimethyl({5-[1-(6-methylpyridin-3-yl)-1H-imidazol-2-yl]thiophen-3-yl}methyl)amine

• ChemBase编号: 322155
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(n(c2cnc(cc2)C)ccn1)c1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1c1ccc(nc1)C)C
• InChI: InChI=1S/C16H18N4S/c1-12-4-5-14(9-18-12)20-7-6-17-16(20)15-8-13(11-21-15)10-19(2)3/h4-9,11H,10H2,1-3H3
• InChIKey: OJHLBNXDTKJQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[1-(6-methylpyridin-3-yl)-1H-imidazol-2-yl]thiophen-3-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[1-(6-methylpyridin-3-yl)imidazol-2-yl]thiophen-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[1-(6-methylpyridin-3-yl)-1H-imidazol-2-yl]-3-thienyl}methanamine

理论计算性质

JChem

• 极化性: 34.28126 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8961074
• LogD (pH = 7.4): 1.3130672
• Log P: 2.393423
• 摩尔折射率: 106.9752 cm^3

Provided by Chembridge

• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.72