4-hydroxy-N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 768365
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(c(C(=O)N[C@@H]2[C@H](CO)CCC2)cnc1c1ccccc1)O
• Canonical SMILES: OC[C@@H]1CCC[C@@H]1NC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-10-12-7-4-8-14(12)19-16(22)13-9-18-15(20-17(13)23)11-5-2-1-3-6-11/h1-3,5-6,9,12,14,21H,4,7-8,10H2,(H,19,22)(H,18,20,23)/t12-,14-/m0/s1
• InChIKey: LZZSMAWCVDBREF-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(1S*,2R*)-2-(hydroxymethyl)cyclopentyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792106
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7041452
• LogD (pH = 7.4): 2.7039776
• Log P: 2.7041488
• 摩尔折射率: 97.1176 cm^3
• 极化性: 33.206844 Å^3
• 极化表面积: 95.34 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: 1.58
• LOG S: -2.83
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4