N,N-dimethyl-2-[methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl})amino]propanamide

• ChemBase编号: 824855
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: C(=O)(C(N(Cc1nc(ncc1)C(C)C)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C14H24N4O/c1-10(2)13-15-8-7-12(16-13)9-18(6)11(3)14(19)17(4)5/h7-8,10-11H,9H2,1-6H3
• InChIKey: XNIXXQYUTFMDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl})amino]propanamide
• IUPAC传统名: 2-{[(2-isopropylpyrimidin-4-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: N~2~-[(2-isopropylpyrimidin-4-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.046226
• LogD (pH = 7.4): 1.5471944
• Log P: 1.5593818
• 摩尔折射率: 76.7627 cm^3
• 极化性: 29.607536 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5