4-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 729986
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12C(c3cnc(nc3)N3CCOCC3)NCCc2[nH]cn1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H18N6O/c1-2-15-12(13-11(1)18-9-19-13)10-7-16-14(17-8-10)20-3-5-21-6-4-20/h7-9,12,15H,1-6H2,(H,18,19)
• InChIKey: DURDPCMHAYSHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidin-2-yl)morpholine
• 别名: 4-(2-morpholin-4-ylpyrimidin-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942646
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.484426
• LogD (pH = 7.4): -0.33530536
• Log P: -0.19296685
• 摩尔折射率: 79.5074 cm^3
• 极化性: 29.67544 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.14
• LOG S: -0.62
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 2