[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 328670
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: c12C(c3scc(c3)CN(C)C)NCCc2[nH]cn1
• Canonical SMILES: CN(Cc1csc(c1)C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C13H18N4S/c1-17(2)6-9-5-11(18-7-9)13-12-10(3-4-14-13)15-8-16-12/h5,7-8,13-14H,3-4,6H2,1-2H3,(H,15,16)
• InChIKey: LYQROINVBVGBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: N,N-dimethyl-1-[5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-3-thienyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.93395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9368715
• LogD (pH = 7.4): -0.039535347
• Log P: 1.0164922
• 摩尔折射率: 74.8266 cm^3
• 极化性: 28.67208 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -0.5
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3