2-(ethylamino)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 733823
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N(C(=O)c1cnc(nc1)NCC)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H22N4O2S/c1-2-18-17-19-8-14(9-20-17)16(22)21(10-13-5-7-24-12-13)11-15-4-3-6-23-15/h5,7-9,12,15H,2-4,6,10-11H2,1H3,(H,18,19,20)
• InChIKey: XPHSYQBHNXIXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.316142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7795173
• LogD (pH = 7.4): 1.779603
• Log P: 1.7796041
• 摩尔折射率: 96.4556 cm^3
• 极化性: 35.492672 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.84
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7