1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 782539
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C26H30N6O2/c1-30(2)19-10-11-31(15-19)25(33)22-14-28-32(24(22)17-5-6-17)26-27-13-18-7-4-16-8-9-20(34-3)12-21(16)23(18)29-26/h8-9,12-14,17,19H,4-7,10-11,15H2,1-3H3
• InChIKey: YDCZWNDQNOKZST-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)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Log P: 3.1410308
• 摩尔折射率: 132.3382 cm^3
• 极化性: 50.62094 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.04482175
• LogD (pH = 7.4): 1.7151577

Provided by Chembridge

• Log P: 2.94
• LOG S: -4.32
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0