(3R,4R)-3-methyl-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 823586
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c2c(nc(n1)C)ccs2)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1nc(N2CC[C@@]([C@@H](C2)C)(O)C2CCOCC2)c2c(n1)ccs2
• InChI: InChI=1S/C18H25N3O2S/c1-12-11-21(7-6-18(12,22)14-3-8-23-9-4-14)17-16-15(5-10-24-16)19-13(2)20-17/h5,10,12,14,22H,3-4,6-9,11H2,1-2H3/t12-,18+/m1/s1
• InChIKey: GJHPXEOCVXOLRD-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5288332
• LogD (pH = 7.4): 2.5994794
• Log P: 2.60046
• 摩尔折射率: 96.3807 cm^3
• 极化性: 37.724724 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.74
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2