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

• ChemBase编号: 633866
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12C(N(Cc3nc(oc3)C(C)C)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: CC(c1occ(n1)CN1CCc2c(C1c1cccnc1)nc[nH]2)C
• InChI: InChI=1S/C18H21N5O/c1-12(2)18-22-14(10-24-18)9-23-7-5-15-16(21-11-20-15)17(23)13-4-3-6-19-8-13/h3-4,6,8,10-12,17H,5,7,9H2,1-2H3,(H,20,21)
• InChIKey: BZEZBBWXVDTWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 3-{5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 5-[(2-isopropyl-1,3-oxazol-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: 12.938273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6774708
• LogD (pH = 7.4): 1.3986725
• Log P: 1.4420128
• 摩尔折射率: 90.9737 cm^3
• 极化性: 34.93339 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -0.07
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4