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

• ChemBase编号: 833340
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: n1(c2nc3c4c(CCc3cn2)ccc(c4)OC)c(c(cn1)C(=O)NCc1nc(ccc1)C)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C25H24N6O2/c1-15-5-4-6-19(29-15)13-26-24(32)22-14-28-31(16(22)2)25-27-12-18-8-7-17-9-10-20(33-3)11-21(17)23(18)30-25/h4-6,9-12,14H,7-8,13H2,1-3H3,(H,26,32)
• InChIKey: FRMGYNVCHLKVMC-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-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.245177
• Log P: 3.2463818
• 摩尔折射率: 126.1874 cm^3
• 极化性: 48.119713 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.437762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.160025

Provided by Chembridge

• Log P: 3.06
• LOG S: -6.76
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1