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

• ChemBase编号: 734657
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12C(N(CC3(CCOCC3)C)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: CC1(CCOCC1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C18H24N4O/c1-18(5-9-23-10-6-18)12-22-8-4-15-16(21-13-20-15)17(22)14-3-2-7-19-11-14/h2-3,7,11,13,17H,4-6,8-10,12H2,1H3,(H,20,21)
• InChIKey: YAXKNKFXBLCYRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57668644
• LogD (pH = 7.4): 0.81213367
• Log P: 1.1273773
• 摩尔折射率: 90.2234 cm^3
• 极化性: 34.92718 Å^3
• 极化表面积: 54.04 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: 0.51
• LOG S: -0.61
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3