(3S,4R)-3-ethyl-4-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 627647
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)CC)c2c(ncn1)[nH]cc2
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C14H20N4O/c1-3-10-8-18(7-5-14(10,2)19)13-11-4-6-15-12(11)16-9-17-13/h4,6,9-10,19H,3,5,7-8H2,1-2H3,(H,15,16,17)/t10-,14+/m0/s1
• InChIKey: WEKQWWNQQHITJQ-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.532716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24156597
• LogD (pH = 7.4): 1.5467219
• Log P: 1.7409893
• 摩尔折射率: 75.8834 cm^3
• 极化性: 28.841084 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.65
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2