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

• ChemBase编号: 536313
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c([nH]c2c1CN(Cc1nc(oc1)C(C)C)CC2)c1cnccc1
• Canonical SMILES: CC(c1occ(n1)CN1CCc2c(C1)nc([nH]2)c1cccnc1)C
• InChI: InChI=1S/C18H21N5O/c1-12(2)18-20-14(11-24-18)9-23-7-5-15-16(10-23)22-17(21-15)13-4-3-6-19-8-13/h3-4,6,8,11-12H,5,7,9-10H2,1-2H3,(H,21,22)
• InChIKey: NOFZZZYZJACFFT-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-2-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-2-yl}pyridine
• 别名: 5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.965871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0318334
• LogD (pH = 7.4): 1.5185018
• Log P: 1.5303537
• 摩尔折射率: 101.7174 cm^3
• 极化性: 35.60966 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: 0.92
• LOG S: -1.33
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4