4-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine

• ChemBase编号: 640850
• 分子式: C25H33N7O3
• 平均质量: 479.57462
• 单一同位素质量: 479.26448795
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1nn3c(c1)nc(cc3C)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1nn2c(c1)nc(cc2C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H33N7O3/c1-16(2)5-8-31-21-6-7-30(15-19(21)23(28-31)25(34)29-9-11-35-12-10-29)24(33)20-14-22-26-17(3)13-18(4)32(22)27-20/h13-14,16H,5-12,15H2,1-4H3
• InChIKey: QXPNRLWDTGDFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• IUPAC传统名: 4-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• 别名: 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-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): 1.6275238
• LogD (pH = 7.4): 1.6275285
• Log P: 1.6275287
• 摩尔折射率: 154.8246 cm^3
• 极化性: 49.31095 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: 2.12
• LOG S: -5.26
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 4