3,5-dimethyl-4-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 738518
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c12c(sc(c1C)C(=O)NC[C@@H]1NCCC1)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NC[C@H]1CCCN1
• InChI: InChI=1S/C14H18N4O2S/c1-8-10-13(17-7-18(2)14(10)20)21-11(8)12(19)16-6-9-4-3-5-15-9/h7,9,15H,3-6H2,1-2H3,(H,16,19)/t9-/m1/s1
• InChIKey: ZGDNMAKPRKGHKI-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3,5-dimethyl-4-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 3,5-dimethyl-4-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.595664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.519354
• LogD (pH = 7.4): -2.1836538
• Log P: 0.7161941
• 摩尔折射率: 82.7978 cm^3
• 极化性: 30.194832 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.91
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3