6-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 725990
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c12c(c(c(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1)C)c(=O)[nH]cn2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C18H24N4O3S/c1-11-14-16(24)19-10-20-17(14)26-15(11)18(25)22-7-12(13(8-22)9-23)6-21-4-2-3-5-21/h10,12-13,23H,2-9H2,1H3,(H,19,20,24)/t12-,13-/m1/s1
• InChIKey: NTUYXDVFTJGNBJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.928264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.268348
• LogD (pH = 7.4): -1.8777717
• Log P: -0.35474277
• 摩尔折射率: 102.274 cm^3
• 极化性: 37.462845 Å^3
• 极化表面积: 85.24 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: 2
• Log P: -0.3
• LOG S: -3.0
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4