2-(dimethylamino)-N-(2-hydroxyethyl)-4-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 730611
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)c(nc(nc1)N(C)C)C
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1C)N(C)C)Cc1nccs1
• InChI: InChI=1S/C14H19N5O2S/c1-10-11(8-16-14(17-10)18(2)3)13(21)19(5-6-20)9-12-15-4-7-22-12/h4,7-8,20H,5-6,9H2,1-3H3
• InChIKey: HVYXUNGRKUPTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-hydroxyethyl)-4-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-hydroxyethyl)-4-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-(2-hydroxyethyl)-4-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572813
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.031100867
• LogD (pH = 7.4): 0.03224368
• Log P: 0.03225827
• 摩尔折射率: 86.0005 cm^3
• 极化性: 31.566553 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.39
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6