5-{[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methoxypyrimidine

• ChemBase编号: 734580
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnc(nc2)OC)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(C1c1n[nH]c(c1)C(C)(C)C)nc[nH]2
• InChI: InChI=1S/C19H25N7O/c1-19(2,3)15-7-14(24-25-15)17-16-13(22-11-23-16)5-6-26(17)10-12-8-20-18(27-4)21-9-12/h7-9,11,17H,5-6,10H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: YZGGCWCXFDKHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methoxypyrimidine
• IUPAC传统名: 5-{[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methoxypyrimidine
• 别名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2-methoxypyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.863598
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2363529
• LogD (pH = 7.4): 1.9788136
• Log P: 2.0224311
• 摩尔折射率: 104.2336 cm^3
• 极化性: 39.24639 Å^3
• 极化表面积: 95.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.36
• 极化表面积: 95.61 Å^2
• 可自由旋转的化学键: 5