N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 419575
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: C(=O)(c1cnc(nc1)c1ccccc1)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H15N5O/c1-21(11-14-17-7-8-18-14)16(22)13-9-19-15(20-10-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,18)
• InChIKey: YJQKZZPADHEJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylpyrimidine-5-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72369224
• LogD (pH = 7.4): 1.3579941
• Log P: 1.3832092
• 摩尔折射率: 93.8996 cm^3
• 极化性: 31.739285 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.91
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4