2-tert-butyl-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 333271
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(c(C(=O)NCCCn2c(ncc2)CC)cnc1C(C)(C)C)O
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C17H25N5O2/c1-5-13-18-8-10-22(13)9-6-7-19-14(23)12-11-20-16(17(2,3)4)21-15(12)24/h8,10-11H,5-7,9H2,1-4H3,(H,19,23)(H,20,21,24)
• InChIKey: VSLQOANIEOTIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[3-(2-ethylimidazol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.891801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0657938
• LogD (pH = 7.4): 2.940361
• Log P: 3.144869
• 摩尔折射率: 93.1921 cm^3
• 极化性: 34.835182 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.78
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7