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

• ChemBase编号: 764780
• 分子式: C27H32N6O
• 平均质量: 456.58258
• 单一同位素质量: 456.26375967
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)CC
• InChI: InChI=1S/C27H32N6O/c1-3-31(4-2)21-13-14-32(17-21)26(34)23-16-29-33(25(23)19-10-11-19)27-28-15-20-12-9-18-7-5-6-8-22(18)24(20)30-27/h5-8,15-16,19,21H,3-4,9-14,17H2,1-2H3
• InChIKey: YEEKJLUBYLJZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• 别名: 1-{[5-cyclopropyl-1-(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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6676569
• LogD (pH = 7.4): 2.0569308
• Log P: 4.012318
• 摩尔折射率: 135.3722 cm^3
• 极化性: 51.79488 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3