2-tert-butyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 515088
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: n1c(c(C(=O)NCCc2cc(Cl)ccc2)cnc1C(C)(C)C)O
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C17H20ClN3O2/c1-17(2,3)16-20-10-13(15(23)21-16)14(22)19-8-7-11-5-4-6-12(18)9-11/h4-6,9-10H,7-8H2,1-3H3,(H,19,22)(H,20,21,23)
• InChIKey: BPUQXIHDLQTHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9047775
• LogD (pH = 7.4): 4.9046445
• Log P: 4.904781
• 摩尔折射率: 91.491 cm^3
• 极化性: 34.43442 Å^3
• 极化表面积: 75.11 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: 3.26
• LOG S: -4.42
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5