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

• ChemBase编号: 429688
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nc2c(C(NC(=O)c3[nH]c4c(c3)cccc4)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C23H27N5O2/c1-23(2)12-19(26-21(29)18-11-15-5-3-4-6-17(15)25-18)16-14-24-22(27-20(16)13-23)28-7-9-30-10-8-28/h3-6,11,14,19,25H,7-10,12-13H2,1-2H3,(H,26,29)
• InChIKey: FRFPHUTUHUKQDM-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-indole-2-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-1H-indole-2-carboxamide
• 别名: N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.358346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8806427
• LogD (pH = 7.4): 2.8853283
• Log P: 2.8853927
• 摩尔折射率: 116.5048 cm^3
• 极化性: 44.88065 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.52
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3