N-[(2,3-dimethylphenyl)methyl]-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 656885
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(N(Cc1c(c(ccc1)C)C)C)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N(Cc1cccc(c1C)C)C)C
• InChI: InChI=1S/C18H24N4O/c1-12(2)21-18-19-9-16(10-20-18)17(23)22(5)11-15-8-6-7-13(3)14(15)4/h6-10,12H,11H2,1-5H3,(H,19,20,21)
• InChIKey: ISIMHUTXRMAYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-(2,3-dimethylbenzyl)-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.869134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0239098
• LogD (pH = 7.4): 3.02399
• Log P: 3.0239909
• 摩尔折射率: 95.5963 cm^3
• 极化性: 34.840473 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5