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

• ChemBase编号: 404832
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)c1c(cc(nc1)O)O)(C)C
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-19(2,3)18-22-9-11-13(7-20(4,5)8-14(11)24-18)23-17(27)12-10-21-16(26)6-15(12)25/h6,9-10,13H,7-8H2,1-5H3,(H,23,27)(H2,21,25,26)
• InChIKey: YOKLWEAPJNJCGN-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)-4,6-dihydroxypyridine-3-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-4,6-dihydroxypyridine-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4,6-dihydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 8.817704
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.0842924
• LogD (pH = 7.4): 4.069158
• Log P: 4.0849175
• 摩尔折射率: 102.5369 cm^3
• 极化性: 38.833443 Å^3
• 极化表面积: 108.23 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: 3
• Log P: 0.85
• LOG S: -2.63
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 3