4-hydroxy-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 476306
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N[C@H]2[C@@H](COC)CCC2)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-25-11-13-6-5-9-16(13)21-18(23)15-10-20-17(22-19(15)24)12-26-14-7-3-2-4-8-14/h2-4,7-8,10,13,16H,5-6,9,11-12H2,1H3,(H,21,23)(H,20,22,24)/t13-,16-/m1/s1
• InChIKey: GATLOVKIHYRLRO-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.573086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.921824
• LogD (pH = 7.4): 2.9215448
• Log P: 2.9218278
• 摩尔折射率: 97.0442 cm^3
• 极化性: 36.980717 Å^3
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.47
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7