3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}-N-methylpropanamide

• ChemBase编号: 480696
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C16H21N5O/c1-11-5-6-13(12(2)19-11)14-7-9-18-16(20-14)21(4)10-8-15(22)17-3/h5-7,9H,8,10H2,1-4H3,(H,17,22)
• InChIKey: QVKKXCCZKWSVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}-N-methylpropanamide
• IUPAC传统名: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}-N-methylpropanamide
• 别名: N~3~-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.354962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5577412
• LogD (pH = 7.4): 1.0350401
• Log P: 1.0464385
• 摩尔折射率: 86.3901 cm^3
• 极化性: 33.676216 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.65
• LOG S: -2.79
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5