N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 762468
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H25N5O3/c1-18(2,3)16-20-9-10-12(7-19(4,5)8-13(10)22-16)21-15(26)11-6-14(25)24-17(27)23-11/h6,9,12H,7-8H2,1-5H3,(H,21,26)(H2,23,24,25,27)
• InChIKey: VLOJRBSPXGMRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.8176985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.019556
• LogD (pH = 7.4): 2.0040221
• Log P: 2.0201745
• 摩尔折射率: 100.3789 cm^3
• 极化性: 37.982746 Å^3
• 极化表面积: 113.08 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: 0.95
• LOG S: -2.72
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 3