2-tert-butyl-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 635423
• 分子式: C15H19ClN4O2S
• 平均质量: 354.85496
• 单一同位素质量: 354.09172455
• SMILES: n1c(c(C(=O)NCCc2sc(c(n2)C)Cl)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H19ClN4O2S/c1-8-11(16)23-10(19-8)5-6-17-12(21)9-7-18-14(15(2,3)4)20-13(9)22/h7H,5-6H2,1-4H3,(H,17,21)(H,18,20,22)
• InChIKey: HMHFGTDXTRPQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7739992
• LogD (pH = 7.4): 3.7738926
• Log P: 3.7740297
• 摩尔折射率: 89.7222 cm^3
• 极化性: 34.140743 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.26
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5