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

• ChemBase编号: 436300
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: N(C(=O)c1cnc(nc1)CC)(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C19H20N4OS/c1-3-18-21-10-15(11-22-18)19(24)23(12-16-6-4-5-9-20-16)13-17-8-7-14(2)25-17/h4-11H,3,12-13H2,1-2H3
• InChIKey: ZDRSFYPDKGTDLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3962913
• LogD (pH = 7.4): 3.4138367
• Log P: 3.4140654
• 摩尔折射率: 99.3377 cm^3
• 极化性: 37.367664 Å^3
• 极化表面积: 58.98 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: 2.18
• LOG S: -2.33
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6