N-[(2S,4R,6S)-2-(2-phenylethyl)-6-{2-[(propan-2-yl)amino]pyrimidin-5-yl}oxan-4-yl]acetamide

• ChemBase编号: 359633
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: [C@H]1(c2cnc(nc2)NC(C)C)O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CC(Nc1ncc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CCc1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)25-22-23-13-18(14-24-22)21-12-19(26-16(3)27)11-20(28-21)10-9-17-7-5-4-6-8-17/h4-8,13-15,19-21H,9-12H2,1-3H3,(H,26,27)(H,23,24,25)/t19-,20+,21+/m1/s1
• InChIKey: ZREHITWIHGYVTP-HKBOAZHASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4567018
• LogD (pH = 7.4): 2.457708
• Log P: 2.4577208
• 摩尔折射率: 111.7312 cm^3
• 极化性: 42.461018 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.5
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7