(3S,4S)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 565539
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N2CCCCC2)c2c(nc(n1)C)scc2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H22N4OS/c1-11-17-15(12-5-8-22-16(12)18-11)20-9-13(14(21)10-20)19-6-3-2-4-7-19/h5,8,13-14,21H,2-4,6-7,9-10H2,1H3/t13-,14-/m0/s1
• InChIKey: PRIYADJSUGNPMA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46901816
• LogD (pH = 7.4): 1.3404342
• Log P: 2.6488335
• 摩尔折射率: 89.2063 cm^3
• 极化性: 34.221493 Å^3
• 极化表面积: 52.49 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: 1.48
• LOG S: -1.78
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2