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

• ChemBase编号: 447309
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H24N6O3/c1-18(2)7-12(21-15(25)14-10-20-17(26)23-14)11-9-19-16(22-13(11)8-18)24-3-5-27-6-4-24/h9-10,12H,3-8H2,1-2H3,(H,21,25)(H2,20,23,26)
• InChIKey: RMHHFMWYHPXJQC-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]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.129016
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.4907075
• LogD (pH = 7.4): 0.4880701
• Log P: 0.49555203
• 摩尔折射率: 99.8765 cm^3
• 极化性: 37.279068 Å^3
• 极化表面积: 108.48 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: 3
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 116.0 Å^2
• 可自由旋转的化学键: 3