N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 511131
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NC1c2c(nc(nc2)N(Cc2ccccc2)C)CC(C1)(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CC(CC2NC(=O)c1c[nH]c(=O)[nH]1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N6O2/c1-22(2)9-16(25-19(29)18-12-24-21(30)27-18)15-11-23-20(26-17(15)10-22)28(3)13-14-7-5-4-6-8-14/h4-8,11-12,16H,9-10,13H2,1-3H3,(H,25,29)(H2,24,27,30)
• InChIKey: XFKPOXKKSYQFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-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: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4333
• LogD (pH = 7.4): 2.4310389
• Log P: 2.4385257
• 摩尔折射率: 115.4146 cm^3
• 极化性: 43.152325 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.23
• LOG S: -5.78
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5