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

• ChemBase编号: 713819
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(c(C(=O)NCc2nc(sc2)Cc2ccccc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-13-16(11-21-19(22-13)24(2)3)18(25)20-10-15-12-26-17(23-15)9-14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,20,25)
• InChIKey: DYDDCDDMHKCUFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.886651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4630024
• LogD (pH = 7.4): 2.4643764
• Log P: 2.464394
• 摩尔折射率: 104.1249 cm^3
• 极化性: 38.5353 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.39
• LOG S: -4.77
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6