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

• ChemBase编号: 520252
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C17H21N3OS/c1-2-16-18-9-14(10-19-16)17(21)20(15-5-3-4-6-15)11-13-7-8-22-12-13/h7-10,12,15H,2-6,11H2,1H3
• InChIKey: FIMZKNOOYJDCTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.192131
• LogD (pH = 7.4): 3.192143
• Log P: 3.192143
• 摩尔折射率: 88.977 cm^3
• 极化性: 33.550373 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.96
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5