2-(5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 342583
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ncccc1)Cc1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1CN1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C18H22N6O/c1-25-11-10-23-9-7-20-16(23)12-24-8-5-14-17(22-13-21-14)18(24)15-4-2-3-6-19-15/h2-4,6-7,9,13,18H,5,8,10-12H2,1H3,(H,21,22)
• InChIKey: SBTABYGXAZUDFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.919441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7030383
• LogD (pH = 7.4): 0.5120552
• Log P: 0.56931
• 摩尔折射率: 94.9944 cm^3
• 极化性: 36.461506 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -0.3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6