ethyl 2-({[2-(dimethylamino)pyridin-3-yl]methyl}amino)-6-methylpyrimidine-4-carboxylate

• ChemBase编号: 438535
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc(C(=O)OCC)cc(n1)C)NCc1c(nccc1)N(C)C
• Canonical SMILES: CCOC(=O)c1nc(NCc2cccnc2N(C)C)nc(c1)C
• InChI: InChI=1S/C16H21N5O2/c1-5-23-15(22)13-9-11(2)19-16(20-13)18-10-12-7-6-8-17-14(12)21(3)4/h6-9H,5,10H2,1-4H3,(H,18,19,20)
• InChIKey: SZDMALMLPHNVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[2-(dimethylamino)pyridin-3-yl]methyl}amino)-6-methylpyrimidine-4-carboxylate
• IUPAC传统名: ethyl 2-({[2-(dimethylamino)pyridin-3-yl]methyl}amino)-6-methylpyrimidine-4-carboxylate
• 别名: ethyl 2-({[2-(dimethylamino)-3-pyridinyl]methyl}amino)-6-methyl-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.098406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3415297
• LogD (pH = 7.4): 2.0596259
• Log P: 2.088107
• 摩尔折射率: 91.0533 cm^3
• 极化性: 33.088776 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.95
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4