N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 583390
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)NC(CCn2cncc2)c2ccccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H21N5O/c1-14-17(12-21-15(2)22-14)19(25)23-18(16-6-4-3-5-7-16)8-10-24-11-9-20-13-24/h3-7,9,11-13,18H,8,10H2,1-2H3,(H,23,25)
• InChIKey: KCMQSWQIGWWJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.689128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8220349
• LogD (pH = 7.4): 1.396807
• Log P: 1.4728419
• 摩尔折射率: 97.002 cm^3
• 极化性: 36.428024 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6