dimethyl[(5-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 656079
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1c([nH]c2c1CN(Cc1scc(c1)CN(C)C)CC2)c1cnccc1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCc2c(C1)nc([nH]2)c1cccnc1)C
• InChI: InChI=1S/C19H23N5S/c1-23(2)10-14-8-16(25-13-14)11-24-7-5-17-18(12-24)22-19(21-17)15-4-3-6-20-9-15/h3-4,6,8-9,13H,5,7,10-12H2,1-2H3,(H,21,22)
• InChIKey: TXTCTJZLXFJZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-{5-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-3-thienyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.965979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0310202
• LogD (pH = 7.4): 0.9438855
• Log P: 1.9946817
• 摩尔折射率: 113.3207 cm^3
• 极化性: 39.891018 Å^3
• 极化表面积: 48.05 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: 1.52
• LOG S: -2.07
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5