4,6-dihydroxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 748369
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3ccccc3)CCC2)c(cc(nc1)O)O
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H18N4O3/c25-17-9-18(26)21-11-14(17)20(27)24-16-8-4-7-15-13(16)10-22-19(23-15)12-5-2-1-3-6-12/h1-3,5-6,9-11,16H,4,7-8H2,(H,24,27)(H2,21,25,26)
• InChIKey: WITJRIPNXHQYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dihydroxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-carboxamide
• IUPAC传统名: 4,6-dihydroxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-carboxamide
• 别名: 4,6-dihydroxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 8.817716
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4831572
• LogD (pH = 7.4): 3.467845
• Log P: 3.4835975
• 摩尔折射率: 110.5975 cm^3
• 极化性: 38.11752 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: 0.96
• LOG S: -2.66
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 3