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

• ChemBase编号: 757491
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: n1(c2nc3c4c(cc(cc4)OC)CCc3cn2)c(c(cn1)C(=O)NCC1N(CCC1)CC)C
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccc(cc1CC2)OC
• InChI: InChI=1S/C25H30N6O2/c1-4-30-11-5-6-19(30)14-26-24(32)22-15-28-31(16(22)2)25-27-13-18-8-7-17-12-20(33-3)9-10-21(17)23(18)29-25/h9-10,12-13,15,19H,4-8,11,14H2,1-3H3,(H,26,32)
• InChIKey: IVFNOSMQLKUSJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48813185
• LogD (pH = 7.4): 2.2384865
• Log P: 3.367756
• 摩尔折射率: 129.6413 cm^3
• 极化性: 49.506798 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.08
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4