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

• ChemBase编号: 358456
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: n1(c2nc3c4c(CCc3cn2)ccc(c4)OC)c(c(cn1)C(=O)NCCN(CC)CC)C
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1cc(OC)ccc1CC2)CC
• InChI: InChI=1S/C24H30N6O2/c1-5-29(6-2)12-11-25-23(31)21-15-27-30(16(21)3)24-26-14-18-8-7-17-9-10-19(32-4)13-20(17)22(18)28-24/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,25,31)
• InChIKey: SDXLFKOSMBLSSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.573491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.037557308
• LogD (pH = 7.4): 1.6109072
• Log P: 3.2589993
• 摩尔折射率: 127.1787 cm^3
• 极化性: 48.397026 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.93
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4