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

• ChemBase编号: 521819
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C24H28N6O2/c1-15-21(23(31)29-10-9-18(14-29)28(2)3)13-26-30(15)24-25-12-17-6-5-16-7-8-19(32-4)11-20(16)22(17)27-24/h7-8,11-13,18H,5-6,9-10,14H2,1-4H3
• InChIKey: CXPYOCGUVKOHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.37894982
• LogD (pH = 7.4): 1.2913884
• Log P: 2.7172613
• 摩尔折射率: 125.1448 cm^3
• 极化性: 47.6673 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.77
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2