N-[3-(2,5-dimethylphenoxy)propyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 408960
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N(CCCOc2c(ccc(c2)C)C)C)c(nc(nc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)OCCCN(C(=O)c1cnc(nc1O)C)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-6-7-13(2)16(10-12)24-9-5-8-21(4)18(23)15-11-19-14(3)20-17(15)22/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,20,22)
• InChIKey: SZMRNCXLAWYLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,5-dimethylphenoxy)propyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2,5-dimethylphenoxy)propyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide
• 别名: N-[3-(2,5-dimethylphenoxy)propyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.82
• LOG S: -3.16
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 94.0129 cm^3
• 极化性: 34.9286 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.943702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4718008
• LogD (pH = 7.4): 3.4716854
• Log P: 3.4718063