N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 520687
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: n1(c2nc3c4c(cc(cc4)OC)CCc3cn2)c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H34N6O2/c1-18-24(27(35)29-15-20-6-5-13-33-12-4-3-7-25(20)33)17-31-34(18)28-30-16-21-9-8-19-14-22(36-2)10-11-23(19)26(21)32-28/h10-11,14,16-17,20,25H,3-9,12-13,15H2,1-2H3,(H,29,35)/t20-,25+/m0/s1
• InChIKey: MMVUXQUVMZJUEV-NBGIEHNGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carboxamide
• 别名: 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61191064
• LogD (pH = 7.4): 1.9803274
• Log P: 3.9658358
• 摩尔折射率: 141.6449 cm^3
• 极化性: 54.30419 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.8
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4