N-cyclopentyl-2-ethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 739032
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C(=O)(N(Cc1sc(cc1)C)C1CCCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H23N3OS/c1-3-17-19-10-14(11-20-17)18(22)21(15-6-4-5-7-15)12-16-9-8-13(2)23-16/h8-11,15H,3-7,12H2,1-2H3
• InChIKey: FFOCTFYYCLCMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-ethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-ethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-cyclopentyl-2-ethyl-N-[(5-methyl-2-thienyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.039131
• LogD (pH = 7.4): 4.039143
• Log P: 4.039143
• 摩尔折射率: 93.8174 cm^3
• 极化性: 35.31212 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: 2.65
• LOG S: -3.87
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5