4-[1-(2-ethoxyethyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 763772
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nc(nc(c1)C1CN(CCC1)CCOCC)C)N1CCCC1
• Canonical SMILES: CCOCCN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C18H30N4O/c1-3-23-12-11-21-8-6-7-16(14-21)17-13-18(20-15(2)19-17)22-9-4-5-10-22/h13,16H,3-12,14H2,1-2H3
• InChIKey: XDFBQKIMJCGKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-ethoxyethyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(2-ethoxyethyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-[1-(2-ethoxyethyl)-3-piperidinyl]-2-methyl-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.04417315
• LogD (pH = 7.4): 1.9063277
• Log P: 2.7601466
• 摩尔折射率: 95.5857 cm^3
• 极化性: 36.059696 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.06
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6