N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 425436
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H18N4O3S/c1-2-13-12-15-6-10(7-16-12)11(17)14-5-9-3-4-20(18,19)8-9/h6-7,9H,2-5,8H2,1H3,(H,14,17)(H,13,15,16)
• InChIKey: FTFRMNBKGGSBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.715532
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4700339
• LogD (pH = 7.4): -1.4699452
• Log P: -1.4699439
• 摩尔折射率: 77.534 cm^3
• 极化性: 28.958574 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.34
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5