2-tert-butyl-4-hydroxy-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 686589
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(c(C(=O)NCCc2cc(OC)ccc2)cnc1C(C)(C)C)O
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,3)17-20-11-14(16(23)21-17)15(22)19-9-8-12-6-5-7-13(10-12)24-4/h5-7,10-11H,8-9H2,1-4H3,(H,19,22)(H,20,21,23)
• InChIKey: FLUCKOKEQBGOGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.889198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1445055
• LogD (pH = 7.4): 4.144372
• Log P: 4.144509
• 摩尔折射率: 93.1494 cm^3
• 极化性: 35.075893 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.81
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6