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

• ChemBase编号: 723173
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C27H32N6O3/c1-35-21-8-7-18-3-6-20-16-29-27(31-24(20)22(18)15-21)33-25(19-4-5-19)23(17-30-33)26(34)28-9-2-10-32-11-13-36-14-12-32/h7-8,15-17,19H,2-6,9-14H2,1H3,(H,28,34)
• InChIKey: QUBIEKBYIQMSRR-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-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491229
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.368765
• LogD (pH = 7.4): 2.6840162
• Log P: 2.8106122
• 摩尔折射率: 138.8148 cm^3
• 极化性: 53.156555 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.22
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7