6-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 453618
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c12c(sc(c1C)C(=O)N1CC(CC1)(CN(C)C)O)ncn(c2=O)C
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-10-11-13(17-9-19(4)14(11)21)24-12(10)15(22)20-6-5-16(23,8-20)7-18(2)3/h9,23H,5-8H2,1-4H3
• InChIKey: ACTCADBTVBIRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.982675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1568289
• LogD (pH = 7.4): -1.5588822
• Log P: 0.03922211
• 摩尔折射率: 94.5265 cm^3
• 极化性: 34.518517 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.14
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3