N-benzyl-2-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 626914
• 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)(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-3-18-20-9-16(10-21-18)19(24)23(11-15-7-5-4-6-8-15)12-17-14(2)22-13-25-17/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: BGFUWVZSSVJWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-2-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-benzyl-2-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.832575
• LogD (pH = 7.4): 2.8328543
• Log P: 2.8328578
• 摩尔折射率: 99.6546 cm^3
• 极化性: 37.386242 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: 1.43
• LOG S: -2.99
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6