2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-4-(propan-2-yl)-1,3-thiazole

• ChemBase编号: 693848
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1c(csc1CN1Cc2c([nH]cn2)CC1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C13H18N4S/c1-9(2)12-7-18-13(16-12)6-17-4-3-10-11(5-17)15-8-14-10/h7-9H,3-6H2,1-2H3,(H,14,15)
• InChIKey: VYRPAGFIHOQREV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5765707
• LogD (pH = 7.4): 1.3756028
• Log P: 1.4401573
• 摩尔折射率: 73.2717 cm^3
• 极化性: 28.03821 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.2
• LOG S: -1.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3