2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 389336
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(scc1CN(C(=O)Cc1c(nc(nc1C)N)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H21N5OS/c1-12-16(13(2)22-19(20)21-12)9-17(25)24(3)10-15-11-26-18(23-15)14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3,(H2,20,21,22)
• InChIKey: NVZWKSXPYIJJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7587368
• LogD (pH = 7.4): 1.9273525
• Log P: 1.9300017
• 摩尔折射率: 113.8753 cm^3
• 极化性: 39.42091 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.82
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5