(3S,4R)-3-ethyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol

• ChemBase编号: 855368
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(c2cc(ncn2)NCCO)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: OCCNc1ncnc(c1)N1CC[C@@]([C@H](C1)CC)(C)O
• InChI: InChI=1S/C14H24N4O2/c1-3-11-9-18(6-4-14(11,2)20)13-8-12(15-5-7-19)16-10-17-13/h8,10-11,19-20H,3-7,9H2,1-2H3,(H,15,16,17)/t11-,14+/m0/s1
• InChIKey: RAPLFCFARRTCTI-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.654164
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.76602775
• LogD (pH = 7.4): 0.49685082
• Log P: 0.651899
• 摩尔折射率: 81.6439 cm^3
• 极化性: 29.755548 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -2.93
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5