4-[(3-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)methyl]morpholine

• ChemBase编号: 512984
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c12[nH]cnc2cc(c2cc(CN3CCOCC3)ccc2)cn1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)c1cnc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H18N4O/c1-2-13(11-21-4-6-22-7-5-21)8-14(3-1)15-9-16-17(18-10-15)20-12-19-16/h1-3,8-10,12H,4-7,11H2,(H,18,19,20)
• InChIKey: VSLQCJKCGQKBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(3-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)methyl]morpholine
• 别名: 6-[3-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 11.873923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18470936
• LogD (pH = 7.4): 1.6053731
• Log P: 1.7794152
• 摩尔折射率: 85.5176 cm^3
• 极化性: 34.77377 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.11
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3