N-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 482244
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(c1c(ncnc1)CCC)N(Cc1ccc(cc1)C)CCN(C)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1ccc(cc1)C)CCN(C)C
• InChI: InChI=1S/C20H28N4O/c1-5-6-19-18(13-21-15-22-19)20(25)24(12-11-23(3)4)14-17-9-7-16(2)8-10-17/h7-10,13,15H,5-6,11-12,14H2,1-4H3
• InChIKey: SMSAKDDXRFZNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(4-methylbenzyl)-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.02684914
• LogD (pH = 7.4): 1.7823267
• Log P: 2.8807416
• 摩尔折射率: 103.0864 cm^3
• 极化性: 38.916046 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8