1-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine

• ChemBase编号: 535607
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C28H34N6O2/c1-19-25(27(35)33-14-10-22(11-15-33)32-12-4-3-5-13-32)18-30-34(19)28-29-17-21-7-6-20-8-9-23(36-2)16-24(20)26(21)31-28/h8-9,16-18,22H,3-7,10-15H2,1-2H3
• InChIKey: DMGBBFXLJRJVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• 别名: 2-[4-(1,4'-bipiperidin-1'-ylcarbonyl)-5-methyl-1H-pyrazol-1-yl]-9-methoxy-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): 0.23364231
• LogD (pH = 7.4): 1.4906529
• Log P: 3.6275873
• 摩尔折射率: 142.1522 cm^3
• 极化性: 54.306812 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.21
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3