[(3R,4R)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 541398
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN3CCOCC3)ncnc2c(cs1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H24N4O2S/c1-12-10-24-16-15(12)18-11-19-17(16)21-7-13(14(8-21)9-22)6-20-2-4-23-5-3-20/h10-11,13-14,22H,2-9H2,1H3/t13-,14-/m1/s1
• InChIKey: UMDWTZMASJLZMN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4020948
• LogD (pH = 7.4): 1.1261654
• Log P: 1.3632787
• 摩尔折射率: 96.419 cm^3
• 极化性: 37.410378 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.75
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4