N-[2-(diethylamino)ethyl]-N-ethyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 650500
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccc(cc1CC2)OC)CCN(CC)CC
• InChI: InChI=1S/C26H34N6O2/c1-6-30(7-2)13-14-31(8-3)25(33)23-17-28-32(18(23)4)26-27-16-20-10-9-19-15-21(34-5)11-12-22(19)24(20)29-26/h11-12,15-17H,6-10,13-14H2,1-5H3
• InChIKey: KTIWRVISCADGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.63227946
• LogD (pH = 7.4): 2.219776
• Log P: 3.8394835
• 摩尔折射率: 136.824 cm^3
• 极化性: 52.079777 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.16
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4