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

• ChemBase编号: 401674
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: n1(c2nc3c4c(CCc3cn2)ccc(c4)OC)c(c(cn1)C(=O)NCCN1CCOCC1)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H28N6O3/c1-16-21(23(31)25-7-8-29-9-11-33-12-10-29)15-27-30(16)24-26-14-18-4-3-17-5-6-19(32-2)13-20(17)22(18)28-24/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,25,31)
• InChIKey: NDBYSZCJDHAWJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.573475
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7805742
• LogD (pH = 7.4): 2.3133185
• Log P: 2.326883
• 摩尔折射率: 126.756 cm^3
• 极化性: 48.363243 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: 2.49
• LOG S: -4.11
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5