1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-4-(2-methoxyethyl)piperazine

• ChemBase编号: 587869
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2
• InChI: InChI=1S/C27H32N6O3/c1-35-14-13-31-9-11-32(12-10-31)26(34)23-17-29-33(25(23)19-4-5-19)27-28-16-20-6-3-18-7-8-21(36-2)15-22(18)24(20)30-27/h7-8,15-17,19H,3-6,9-14H2,1-2H3
• InChIKey: MKMPKVLCRDJECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)-4-(2-methoxyethyl)piperazine
• 别名: 2-(5-cyclopropyl-4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-9-methoxy-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): 1.8162365
• LogD (pH = 7.4): 2.906407
• Log P: 2.9743285
• 摩尔折射率: 138.8461 cm^3
• 极化性: 53.156418 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.94
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5