2-tert-butyl-N-(furan-2-ylmethyl)-4-hydroxy-N-(2-phenylethyl)pyrimidine-5-carboxamide

• ChemBase编号: 698397
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N(Cc2occc2)CCc2ccccc2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N(Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-22(2,3)21-23-14-18(19(26)24-21)20(27)25(15-17-10-7-13-28-17)12-11-16-8-5-4-6-9-16/h4-10,13-14H,11-12,15H2,1-3H3,(H,23,24,26)
• InChIKey: QDIBTPPIULYZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-(furan-2-ylmethyl)-4-hydroxy-N-(2-phenylethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-(furan-2-ylmethyl)-4-hydroxy-N-(2-phenylethyl)pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-(2-furylmethyl)-4-hydroxy-N-(2-phenylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.875917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.357613
• LogD (pH = 7.4): 5.3574758
• Log P: 5.357617
• 摩尔折射率: 108.5864 cm^3
• 极化性: 40.849506 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.56
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7