N-[(2R,4R,6S)-2-(3-hydroxyphenyl)-6-[2-(propylamino)pyrimidin-5-yl]oxan-4-yl]acetamide

• ChemBase编号: 575345
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: O1[C@H](c2cnc(nc2)NCCC)C[C@@H](C[C@@H]1c1cc(O)ccc1)NC(=O)C
• Canonical SMILES: CCCNc1ncc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1cccc(c1)O
• InChI: InChI=1S/C20H26N4O3/c1-3-7-21-20-22-11-15(12-23-20)19-10-16(24-13(2)25)9-18(27-19)14-5-4-6-17(26)8-14/h4-6,8,11-12,16,18-19,26H,3,7,9-10H2,1-2H3,(H,24,25)(H,21,22,23)/t16-,18-,19+/m1/s1
• InChIKey: SWLITKNLLSXSBO-QRQLOZEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(3-hydroxyphenyl)-6-[2-(propylamino)pyrimidin-5-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-(3-hydroxyphenyl)-6-[2-(propylamino)pyrimidin-5-yl]oxan-4-yl]acetamide
• 别名: N-{(2R*,4R*,6S*)-2-(3-hydroxyphenyl)-6-[2-(propylamino)pyrimidin-5-yl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.364446
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5257251
• LogD (pH = 7.4): 1.5221992
• Log P: 1.526873
• 摩尔折射率: 104.4613 cm^3
• 极化性: 39.465794 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.42
• LOG S: -1.68
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6