N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-indazole-3-carboxamide

• ChemBase编号: 640839
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C22H26N6O2/c1-22(2)11-17(24-20(29)19-14-5-3-4-6-16(14)26-27-19)15-13-23-21(25-18(15)12-22)28-7-9-30-10-8-28/h3-6,13,17H,7-12H2,1-2H3,(H,24,29)(H,26,27)
• InChIKey: LYYPFEYTGFXEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-1H-indazole-3-carboxamide
• 别名: N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.218921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5707114
• LogD (pH = 7.4): 2.5691032
• Log P: 2.5755417
• 摩尔折射率: 115.1839 cm^3
• 极化性: 43.99802 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.21
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 3