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

• ChemBase编号: 741294
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N(C(=O)c1cnc(nc1)CC)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H21N3O2S/c1-2-16-18-8-14(9-19-16)17(21)20(10-13-5-7-23-12-13)11-15-4-3-6-22-15/h5,7-9,12,15H,2-4,6,10-11H2,1H3
• InChIKey: IZLPLBCXZWETRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2325866
• LogD (pH = 7.4): 2.2325985
• Log P: 2.2325988
• 摩尔折射率: 90.8185 cm^3
• 极化性: 34.26429 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6