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

• ChemBase编号: 765652
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(N2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)c2sccc2ncn1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)c1ncnc2c1scc2)CCc1ccccn1
• InChI: InChI=1S/C19H23N5OS/c1-23(9-5-14-4-2-3-8-20-14)16-6-10-24(12-17(16)25)19-18-15(7-11-26-18)21-13-22-19/h2-4,7-8,11,13,16-17,25H,5-6,9-10,12H2,1H3/t16-,17-/m1/s1
• InChIKey: JHKTZRCFMMKYHC-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-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-ol
• 别名: (3R*,4R*)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-thieno[3,2-d]pyrimidin-4-yl-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96987355
• LogD (pH = 7.4): 0.6924801
• Log P: 2.1759088
• 摩尔折射率: 103.6136 cm^3
• 极化性: 40.618458 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 1.81
• LOG S: -1.13
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5