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

• ChemBase编号: 747448
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc2c3c(cc(cc3)OC)CCc2cn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccc(cc1CC2)OC)CC
• InChI: InChI=1S/C26H32N6O2/c1-4-31(5-2)13-12-27-25(33)22-16-29-32(24(22)17-6-7-17)26-28-15-19-9-8-18-14-20(34-3)10-11-21(18)23(19)30-26/h10-11,14-17H,4-9,12-13H2,1-3H3,(H,27,33)
• InChIKey: IBABUFKYNNJLNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.46132895
• LogD (pH = 7.4): 2.0346766
• Log P: 3.6827688
• 摩尔折射率: 134.3721 cm^3
• 极化性: 51.348053 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.474283
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 3.7
• LOG S: -5.66
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1