4-[1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]morpholine

• ChemBase编号: 385489
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C27H32N6O3/c1-18-24(26(34)32-9-7-21(8-10-32)31-11-13-36-14-12-31)17-29-33(18)27-28-16-20-4-3-19-15-22(35-2)5-6-23(19)25(20)30-27/h5-6,15-17,21H,3-4,7-14H2,1-2H3
• InChIKey: HPSMDVLBEABDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]morpholine
• IUPAC传统名: 4-[1-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)piperidin-4-yl]morpholine
• 别名: 8-methoxy-2-(5-methyl-4-{[4-(4-morpholinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-1-yl)-5,6-dihydrobenzo[h]quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7115618
• LogD (pH = 7.4): 2.2817786
• Log P: 2.5587206
• 摩尔折射率: 139.0847 cm^3
• 极化性: 53.154877 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.71
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3