2-amino-4-methyl-N-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 349268
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1c(csc1CCNC(=O)c1c(nc(nc1)N)C)C(C)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCCc1scc(n1)C(C)C
• InChI: InChI=1S/C14H19N5OS/c1-8(2)11-7-21-12(19-11)4-5-16-13(20)10-6-17-14(15)18-9(10)3/h6-8H,4-5H2,1-3H3,(H,16,20)(H2,15,17,18)
• InChIKey: WKVRNDOXSXUSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.127306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1713519
• LogD (pH = 7.4): 1.1735908
• Log P: 1.1736194
• 摩尔折射率: 83.5756 cm^3
• 极化性: 30.822794 Å^3
• 极化表面积: 93.79 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: 2
• Log P: 1.95
• LOG S: -3.09
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5