4-(4-ethyl-6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 403103
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(nc(cc1N1Cc2c([nH]nc2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C16H22N6O/c1-2-13-9-15(19-16(18-13)21-5-7-23-8-6-21)22-4-3-14-12(11-22)10-17-20-14/h9-10H,2-8,11H2,1H3,(H,17,20)
• InChIKey: UQGWBQCMSZXHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(4-ethyl-6-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-2-yl)morpholine
• 别名: 5-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.017565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29364336
• LogD (pH = 7.4): 1.6207967
• Log P: 1.9123175
• 摩尔折射率: 91.7294 cm^3
• 极化性: 32.885784 Å^3
• 极化表面积: 70.17 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: 2.1
• LOG S: -3.29
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 3