4-hydroxy-2-(4-methylphenyl)-N-[3-(oxolan-3-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 673675
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(c(C(=O)NCCCC2COCC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCCC1COCC1
• InChI: InChI=1S/C19H23N3O3/c1-13-4-6-15(7-5-13)17-21-11-16(19(24)22-17)18(23)20-9-2-3-14-8-10-25-12-14/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,20,23)(H,21,22,24)
• InChIKey: KJXRNPIYDANGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(4-methylphenyl)-N-[3-(oxolan-3-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(4-methylphenyl)-N-[3-(oxolan-3-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(4-methylphenyl)-N-[3-(tetrahydrofuran-3-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.797699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.670803
• LogD (pH = 7.4): 3.6706378
• Log P: 3.6708066
• 摩尔折射率: 107.3386 cm^3
• 极化性: 36.87909 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.7
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6