4-hydroxy-N-[(2S)-1-methoxypropan-2-yl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 781359
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(C(=O)N[C@H](COC)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: COC[C@@H](NC(=O)c1cnc(nc1O)COc1ccccc1)C
• InChI: InChI=1S/C16H19N3O4/c1-11(9-22-2)18-15(20)13-8-17-14(19-16(13)21)10-23-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,18,20)(H,17,19,21)/t11-/m0/s1
• InChIKey: VSYSENLQGSTMDU-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(2S)-1-methoxypropan-2-yl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(2S)-1-methoxypropan-2-yl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(1S)-2-methoxy-1-methylethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.57123
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3444712
• LogD (pH = 7.4): 2.3441908
• Log P: 2.3444748
• 摩尔折射率: 85.0406 cm^3
• 极化性: 32.19759 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: 1.39
• LOG S: -2.7
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7