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

• ChemBase编号: 776531
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)Cc1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1CCc2c(C1c1cccnc1)nc[nH]2)O)C
• InChI: InChI=1S/C19H21N5O2/c1-12-19(26)15(14(10-25)8-21-12)9-24-6-4-16-17(23-11-22-16)18(24)13-3-2-5-20-7-13/h2-3,5,7-8,11,18,25-26H,4,6,9-10H2,1H3,(H,22,23)
• InChIKey: DLCIPNLTHNOMIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.214902
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2132556
• LogD (pH = 7.4): -0.23913258
• Log P: -0.29493862
• 摩尔折射率: 98.3758 cm^3
• 极化性: 37.439373 Å^3
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.19
• LOG S: 0.25
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 4