4-hydroxy-N-(3-hydroxypropyl)-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 488702
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: n1c(c(C(=O)NCCCO)cnc1c1ccccc1)O
• Canonical SMILES: OCCCNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C14H15N3O3/c18-8-4-7-15-13(19)11-9-16-12(17-14(11)20)10-5-2-1-3-6-10/h1-3,5-6,9,18H,4,7-8H2,(H,15,19)(H,16,17,20)
• InChIKey: WWLOEZIDLKLMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(3-hydroxypropyl)-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(3-hydroxypropyl)-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(3-hydroxypropyl)-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.793254
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7893533
• LogD (pH = 7.4): 1.7891862
• Log P: 1.7893568
• 摩尔折射率: 85.5606 cm^3
• 极化性: 28.417013 Å^3

Provided by Chembridge

• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.89
• LOG S: -1.95