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

• ChemBase编号: 734826
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N(Cc1scnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C20H23N5OS/c1-14-17(10-21-20(23-14)24(3)4)19(26)25(11-16-8-6-5-7-9-16)12-18-15(2)22-13-27-18/h5-10,13H,11-12H2,1-4H3
• InChIKey: UEVKZRUCUDYZKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6362765
• LogD (pH = 7.4): 2.6374614
• Log P: 2.6374764
• 摩尔折射率: 109.3694 cm^3
• 极化性: 40.370384 Å^3
• 极化表面积: 62.22 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: 2.47
• LOG S: -4.09
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6