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

• ChemBase编号: 772923
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nc(c(C(=O)NCc2nc(sc2)CCC)cn1)C)N(C)C
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C15H21N5OS/c1-5-6-13-19-11(9-22-13)7-16-14(21)12-8-17-15(20(3)4)18-10(12)2/h8-9H,5-7H2,1-4H3,(H,16,21)
• InChIKey: SBYMVOUBPFVPID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.888907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7734318
• LogD (pH = 7.4): 1.775137
• Log P: 1.7751589
• 摩尔折射率: 88.6309 cm^3
• 极化性: 32.654324 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: 2.74
• LOG S: -3.87
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6