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

• ChemBase编号: 360663
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c12C(N(Cc3nc4c(s3)CCCC4)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)C1N(CCc2c1nc[nH]2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H21N5S/c1-2-6-16-14(5-1)23-17(25-16)11-24-9-7-15-18(22-12-21-15)19(24)13-4-3-8-20-10-13/h3-4,8,10,12,19H,1-2,5-7,9,11H2,(H,21,22)
• InChIKey: OPJJLTAKUGPKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 4-pyridin-3-yl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4572835
• LogD (pH = 7.4): 2.1977236
• Log P: 2.2426314
• 摩尔折射率: 98.6763 cm^3
• 极化性: 37.757908 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.59
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3