ethyl 2-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate

• ChemBase编号: 588421
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(N2C(Cn3cncc3)CCC2)nc(C(=O)OCC)cc(n1)C
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)N1CCCC1Cn1ccnc1
• InChI: InChI=1S/C16H21N5O2/c1-3-23-15(22)14-9-12(2)18-16(19-14)21-7-4-5-13(21)10-20-8-6-17-11-20/h6,8-9,11,13H,3-5,7,10H2,1-2H3
• InChIKey: GZKXFICPQGBVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
• IUPAC传统名: ethyl 2-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
• 别名: ethyl 2-[2-(1H-imidazol-1-ylmethyl)-1-pyrrolidinyl]-6-methyl-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3546788
• LogD (pH = 7.4): 1.8194703
• Log P: 1.8865622
• 摩尔折射率: 87.242 cm^3
• 极化性: 32.554546 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.5
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6