1-(5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 849368
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccc(cc1CC2)OC)CC
• InChI: InChI=1S/C28H34N6O2/c1-4-32(5-2)21-12-13-33(17-21)27(35)24-16-30-34(26(24)18-6-7-18)28-29-15-20-9-8-19-14-22(36-3)10-11-23(19)25(20)31-28/h10-11,14-16,18,21H,4-9,12-13,17H2,1-3H3
• InChIKey: XDYGGDPBIAHZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-(5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• 别名: 1-{[5-cyclopropyl-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5099856
• LogD (pH = 7.4): 1.8992596
• Log P: 3.8546467
• 摩尔折射率: 141.8354 cm^3
• 极化性: 54.30288 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.66
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3