N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-methyl-1H-imidazole-4-sulfonamide

• ChemBase编号: 473855
• 分子式: C18H26N6O3S
• 平均质量: 406.50244
• 单一同位素质量: 406.17870972
• SMILES: S(=O)(=O)(c1ncn(c1)C)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H26N6O3S/c1-18(2)8-14-13(10-19-17(21-14)24-4-6-27-7-5-24)15(9-18)22-28(25,26)16-11-23(3)12-20-16/h10-12,15,22H,4-9H2,1-3H3
• InChIKey: LJZHOSSFAXHZHD-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]-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-1-methylimidazole-4-sulfonamide
• 别名: N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.657191
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3157938
• LogD (pH = 7.4): 1.3007779
• Log P: 1.3216835
• 摩尔折射率: 106.7853 cm^3
• 极化性: 40.788174 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.74
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 3