1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 688977
• 分子式: C29H30N6O2
• 平均质量: 494.5875
• 单一同位素质量: 494.24302423
• SMILES: n1(c2nc3c4c(cc(cc4)OC)CCc3cn2)c(c(cn1)C(=O)NCc1cc2c(N(CCC2)C)cc1)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C29H30N6O2/c1-18-25(28(36)30-15-19-6-11-26-21(13-19)5-4-12-34(26)2)17-32-35(18)29-31-16-22-8-7-20-14-23(37-3)9-10-24(20)27(22)33-29/h6,9-11,13-14,16-17H,4-5,7-8,12,15H2,1-3H3,(H,30,36)
• InChIKey: AEAPHSLHTQQWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.621607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.7483153
• LogD (pH = 7.4): 4.8423715
• Log P: 4.8437133
• 摩尔折射率: 146.6142 cm^3
• 极化性: 54.95197 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: 6
• 质子供体: 1
• Log P: 4.89
• LOG S: -8.05
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4