N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 361240
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12c(sc(c1C)C(=O)N[C@@H]1[C@H](NC3CCCC3)CC1)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-10-14-17(19-9-22(2)18(14)24)25-15(10)16(23)21-13-8-7-12(13)20-11-5-3-4-6-11/h9,11-13,20H,3-8H2,1-2H3,(H,21,23)/t12-,13+/m1/s1
• InChIKey: LEUIHWIWGNQPNX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.712151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0807949
• LogD (pH = 7.4): -0.28014064
• Log P: 2.130663
• 摩尔折射率: 98.8812 cm^3
• 极化性: 36.80226 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.73
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4