1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 688622
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)COC)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C26H32N6O3/c1-26(2,31-10-12-35-13-11-31)17-28-24(33)21-15-29-32(22(21)16-34-3)25-27-14-19-9-8-18-6-4-5-7-20(18)23(19)30-25/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,28,33)
• InChIKey: OXJWBQWTLGUWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(methoxymethyl)-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.017089
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8280584
• LogD (pH = 7.4): 2.7365987
• Log P: 2.7779226
• 摩尔折射率: 135.6447 cm^3
• 极化性: 52.133118 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.32
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6