2-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-7-methyl-2,7-diazaspiro[4.4]nonane

• ChemBase编号: 583830
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N1CC2(CN(CC2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)N1CCC2(C1)CCN(C2)C
• InChI: InChI=1S/C26H30N6O2/c1-17-22(24(33)31-11-9-26(16-31)8-10-30(2)15-26)14-28-32(17)25-27-13-19-5-4-18-12-20(34-3)6-7-21(18)23(19)29-25/h6-7,12-14H,4-5,8-11,15-16H2,1-3H3
• InChIKey: PMQDKBXMVLUKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-7-methyl-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)-7-methyl-2,7-diazaspiro[4.4]nonane
• 别名: 8-methoxy-2-{5-methyl-4-[(7-methyl-2,7-diazaspiro[4.4]non-2-yl)carbonyl]-1H-pyrazol-1-yl}-5,6-dihydrobenzo[h]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.30439726
• LogD (pH = 7.4): 1.3250581
• Log P: 2.8536286
• 摩尔折射率: 132.7397 cm^3
• 极化性: 50.61938 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.5
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2