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

• ChemBase编号: 775098
• 分子式: C28H28N6O2
• 平均质量: 480.56092
• 单一同位素质量: 480.22737417
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C1CC1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C28H28N6O2/c1-33(14-12-21-5-3-4-13-29-21)27(35)24-17-31-34(26(24)18-6-7-18)28-30-16-20-9-8-19-15-22(36-2)10-11-23(19)25(20)32-28/h3-5,10-11,13,15-18H,6-9,12,14H2,1-2H3
• InChIKey: WPLGCOPQUCBFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-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): 3.9554899
• LogD (pH = 7.4): 3.9988852
• Log P: 3.9994698
• 摩尔折射率: 138.3854 cm^3
• 极化性: 52.991222 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -6.41
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6