4-[1-(3-methylbutyl)-5-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 656320
• 分子式: C23H29N7O3
• 平均质量: 451.52146
• 单一同位素质量: 451.23318782
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1c3n(nc1)cccn3)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1cnn2c1nccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H29N7O3/c1-16(2)4-9-29-19-5-8-28(22(31)17-14-25-30-7-3-6-24-21(17)30)15-18(19)20(26-29)23(32)27-10-12-33-13-11-27/h3,6-7,14,16H,4-5,8-13,15H2,1-2H3
• InChIKey: XOLNTLQZOFBLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylbutyl)-5-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-methylbutyl)-5-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-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): 0.9107427
• LogD (pH = 7.4): 0.91074675
• Log P: 0.9107468
• 摩尔折射率: 145.4554 cm^3
• 极化性: 45.79661 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.12
• LOG S: -4.02
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 4