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

• ChemBase编号: 674204
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: n1(c2nc3c4c(cc(cc4)OC)CCc3cn2)c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C26H32N6O3/c1-17-22(24(33)28-16-26(2,3)31-9-11-35-12-10-31)15-29-32(17)25-27-14-19-6-5-18-13-20(34-4)7-8-21(18)23(19)30-25/h7-8,13-15H,5-6,9-12,16H2,1-4H3,(H,28,33)
• InChIKey: JZOOXZBGWPFBEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565885
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.021703
• LogD (pH = 7.4): 2.9770315
• Log P: 3.0240347
• 摩尔折射率: 135.813 cm^3
• 极化性: 52.041367 Å^3
• 极化表面积: 94.4 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: 1
• Log P: 3.2
• LOG S: -4.67
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5