2-(ethylamino)-N-(thiolan-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 756542
• 分子式: C11H16N4OS
• 平均质量: 252.33594
• 单一同位素质量: 252.10448215
• SMILES: C(=O)(c1cnc(nc1)NCC)NC1CCSC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CSCC1
• InChI: InChI=1S/C11H16N4OS/c1-2-12-11-13-5-8(6-14-11)10(16)15-9-3-4-17-7-9/h5-6,9H,2-4,7H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: PZOZINSJDGMIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(thiolan-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(thiolan-3-yl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(tetrahydro-3-thienyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.810805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26912734
• LogD (pH = 7.4): 0.26921567
• Log P: 0.26921695
• 摩尔折射率: 71.3275 cm^3
• 极化性: 25.923815 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.41
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4