3-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 345386
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1cnc2c(c1=O)scc2)C
• InChI: InChI=1S/C17H24N4O3S/c1-3-19(2)6-12-7-20(8-13(12)10-22)15(23)9-21-11-18-14-4-5-25-16(14)17(21)24/h4-5,11-13,22H,3,6-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: YFUHRSKCTVRSCF-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9890378
• LogD (pH = 7.4): -2.6877837
• Log P: -0.6092541
• 摩尔折射率: 99.0056 cm^3
• 极化性: 36.611828 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.68
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6