N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 377404
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c(nc(nc1)c1ccccc1)C)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1cnc(nc1C)c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C18H19N5O/c1-14-16(12-21-17(22-14)15-6-3-2-4-7-15)18(24)20-8-5-10-23-11-9-19-13-23/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,20,24)
• InChIKey: BWXYADYXDORZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.556083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8790132
• LogD (pH = 7.4): 1.4535733
• Log P: 1.5296302
• 摩尔折射率: 103.5059 cm^3
• 极化性: 35.346294 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.84
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6