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

• ChemBase编号: 844508
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(N2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)c2c(ncn1)[nH]cc2
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)c1ncnc2c1cc[nH]2)CCc1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-24(10-6-14-4-2-3-8-20-14)16-7-11-25(12-17(16)26)19-15-5-9-21-18(15)22-13-23-19/h2-5,8-9,13,16-17,26H,6-7,10-12H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
• InChIKey: LEUWGRLQXTZIKP-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2483342
• LogD (pH = 7.4): -0.2923046
• Log P: 1.3802576
• 摩尔折射率: 101.6846 cm^3
• 极化性: 38.987926 Å^3
• 极化表面积: 81.17 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -0.96
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5