(3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 608504
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cnc(nc1)NCCC)(O)C)CC(C)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H32N4O/c1-5-7-19-17-20-10-15(11-21-17)12-22-8-6-18(4,23)16(13-22)9-14(2)3/h10-11,14,16,23H,5-9,12-13H2,1-4H3,(H,19,20,21)/t16-,18+/m0/s1
• InChIKey: WVCWJTGXEDQEBQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.679975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.454407
• LogD (pH = 7.4): 1.3165306
• Log P: 2.276143
• 摩尔折射率: 97.2069 cm^3
• 极化性: 36.874355 Å^3
• 极化表面积: 61.28 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: 2.42
• LOG S: -2.6
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7