5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 500680
• 分子式: C26H26N6O3
• 平均质量: 470.52304
• 单一同位素质量: 470.20663872
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C26H26N6O3/c1-15(22-10-11-35-30-22)31(2)25(33)21-14-28-32(24(21)17-5-6-17)26-27-13-18-7-4-16-8-9-19(34-3)12-20(16)23(18)29-26/h8-15,17H,4-7H2,1-3H3
• InChIKey: MNAPETGCYROOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[1-(3-isoxazolyl)ethyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-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): 3.9134321
• LogD (pH = 7.4): 3.9134388
• Log P: 3.913439
• 摩尔折射率: 131.7788 cm^3
• 极化性: 49.880577 Å^3
• 极化表面积: 99.17 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: 8
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.5
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5