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

• ChemBase编号: 771924
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C27H31N5O3/c1-27(2)13-19(10-11-35-27)30-25(33)22-15-29-32(24(22)17-5-6-17)26-28-14-18-7-4-16-8-9-20(34-3)12-21(16)23(18)31-26/h8-9,12,14-15,17,19H,4-7,10-11,13H2,1-3H3,(H,30,33)
• InChIKey: FIZAPTFLZQGHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.596052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.608839
• LogD (pH = 7.4): 3.6088457
• Log P: 3.6088462
• 摩尔折射率: 134.3883 cm^3
• 极化性: 51.628872 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -7.16
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4