4-hydroxy-2-(4-methylphenyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 716707
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(c(C(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-13-4-6-14(7-5-13)18-21-10-15(20(26)23-18)19(25)22-16-11-27-12-17(16)24-8-2-3-9-24/h4-7,10,16-17H,2-3,8-9,11-12H2,1H3,(H,22,25)(H,21,23,26)/t16-,17-/m0/s1
• InChIKey: FFLDQKAPJRRFBA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(4-methylphenyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(4-methylphenyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(4-methylphenyl)-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.798855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0669535
• LogD (pH = 7.4): 2.7264073
• Log P: 3.1128235
• 摩尔折射率: 113.4191 cm^3
• 极化性: 39.521626 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4