(3R,4R)-4-(hydroxymethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-ol

• ChemBase编号: 554278
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-11-12-6-7-21(10-15(12)23)16(24)13-8-18-17(19-9-13)20-14-4-2-1-3-5-14/h1-5,8-9,12,15,22-23H,6-7,10-11H2,(H,18,19,20)/t12-,15+/m1/s1
• InChIKey: VZUPGUWSHBOJMA-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(2-anilino-5-pyrimidinyl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 12.800506
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.21174787
• LogD (pH = 7.4): 0.21175139
• Log P: 0.21175314
• 摩尔折射率: 89.8313 cm^3
• 极化性: 33.700573 Å^3
• 极化表面积: 98.58 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: 5
• 质子供体: 3
• Log P: -1.25
• LOG S: -1.84
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4