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

• ChemBase编号: 712954
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: C(=O)(C(N(Cc1cnc(nc1)c1ncccc1)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H21N5O/c1-12(16(22)20(2)3)21(4)11-13-9-18-15(19-10-13)14-7-5-6-8-17-14/h5-10,12H,11H2,1-4H3
• InChIKey: TYNWZECSHIOYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino]propanamide
• IUPAC传统名: N,N-dimethyl-2-[methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino]propanamide
• 别名: N~1~,N~1~,N~2~-trimethyl-N~2~-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]alaninamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.102017306
• LogD (pH = 7.4): 1.1507334
• Log P: 1.2113254
• 摩尔折射率: 96.3413 cm^3
• 极化性: 33.549725 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.97
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5