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

• ChemBase编号: 393825
• 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](N3CCCCC3)COC2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C20H24N4O3/c25-19(22-16-12-27-13-17(16)24-9-5-2-6-10-24)15-11-21-18(23-20(15)26)14-7-3-1-4-8-14/h1,3-4,7-8,11,16-17H,2,5-6,9-10,12-13H2,(H,22,25)(H,21,23,26)/t16-,17-/m0/s1
• InChIKey: RGTVOFXKWMUQKP-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.793031
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1089097
• LogD (pH = 7.4): 2.716307
• Log P: 3.0332558
• 摩尔折射率: 112.9789 cm^3
• 极化性: 39.59923 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: 3.11
• LOG S: -4.54
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4