6-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 709575
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: c12c(c(c(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C)C)c(=O)[nH]cn2
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sc2c(c1C)c(=O)[nH]cn2)C
• InChI: InChI=1S/C17H24N4O4S/c1-10-13-15(24)18-9-19-16(13)26-14(10)17(25)21-6-11(12(7-21)8-23)5-20(2)3-4-22/h9,11-12,22-23H,3-8H2,1-2H3,(H,18,19,24)/t11-,12-/m1/s1
• InChIKey: UZADNIRUVYTDAP-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -2.6241314
• Log P: -1.3757722
• 摩尔折射率: 101.0253 cm^3
• 极化性: 37.01655 Å^3
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.85444
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.2188296

Provided by Chembridge

• Log P: -1.39
• LOG S: -2.1
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3