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

• ChemBase编号: 570874
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccc(cc1CC2)OC)CC
• InChI: InChI=1S/C26H32N6O2/c1-5-30(6-2)20-11-12-31(16-20)25(33)23-15-28-32(17(23)3)26-27-14-19-8-7-18-13-21(34-4)9-10-22(18)24(19)29-26/h9-10,13-15,20H,5-8,11-12,16H2,1-4H3
• InChIKey: VUFYJAHZTATPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.086214066
• LogD (pH = 7.4): 1.4754902
• Log P: 3.4308774
• 摩尔折射率: 134.642 cm^3
• 极化性: 51.3491 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.24
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2