4-[1-(3-methylbutyl)-5-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 638076
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1ccc(Oc2ncccn2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)Oc1ncccn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C27H34N6O3/c1-20(2)8-13-33-24-9-12-31(19-23(24)25(30-33)26(34)32-14-16-35-17-15-32)18-21-4-6-22(7-5-21)36-27-28-10-3-11-29-27/h3-7,10-11,20H,8-9,12-19H2,1-2H3
• InChIKey: QBIIKJSHUCLSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylbutyl)-5-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-methylbutyl)-5-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-[4-(2-pyrimidinyloxy)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8267775
• LogD (pH = 7.4): 3.0359004
• Log P: 3.1299872
• 摩尔折射率: 150.2618 cm^3
• 极化性: 52.662544 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.74
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7