N,N-dimethyl-2-[methyl({[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl})amino]propanamide

• ChemBase编号: 581998
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(C(N(Cc1cnc(c2c3c(ccc2)cccc3)nc1)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-15(21(26)24(2)3)25(4)14-16-12-22-20(23-13-16)19-11-7-9-17-8-5-6-10-18(17)19/h5-13,15H,14H2,1-4H3
• InChIKey: SHMAIKOYHFCKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl})amino]propanamide
• IUPAC传统名: N,N-dimethyl-2-[methyl({[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl})amino]propanamide
• 别名: N,N-dimethyl-2-(methyl{[2-(1-naphthyl)pyrimidin-5-yl]methyl}amino)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9124447
• LogD (pH = 7.4): 2.9928014
• Log P: 3.0588493
• 摩尔折射率: 115.3204 cm^3
• 极化性: 42.019608 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: 2.73
• LOG S: -4.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5