3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 450668
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12C(N(C(=O)CCc3c(ncs3)C)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)CCc1scnc1C
• InChI: InChI=1S/C18H19N5OS/c1-12-15(25-11-22-12)2-3-16(24)23-9-6-14-17(21-10-20-14)18(23)13-4-7-19-8-5-13/h4-5,7-8,10-11,18H,2-3,6,9H2,1H3,(H,20,21)
• InChIKey: AAWUICYAEUCSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(4-pyridinyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.86
• 极化表面积: 74.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.332717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20954707
• LogD (pH = 7.4): 0.7430509
• Log P: 0.7559948
• 摩尔折射率: 95.8639 cm^3
• 极化性: 36.50516 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4