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

• ChemBase编号: 332305
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C1CC1)c1nc2c3c(cc(cc3)OC)CCc2cn1
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C1CC1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C26H30N6O3/c1-34-20-6-7-21-18(14-20)4-5-19-15-28-26(30-23(19)21)32-24(17-2-3-17)22(16-29-32)25(33)27-8-9-31-10-12-35-13-11-31/h6-7,14-17H,2-5,8-13H2,1H3,(H,27,33)
• InChIKey: RWXKDGKQJUHYFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474264
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.211861
• LogD (pH = 7.4): 2.7374084
• Log P: 2.7506523
• 摩尔折射率: 133.9494 cm^3
• 极化性: 51.313427 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.81
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6