5-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 453901
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-3-24-12-15-7-5-9-22(15)18(23)16-11-20-17(21-13(16)2)14-6-4-8-19-10-14/h4,6,8,10-11,15H,3,5,7,9,12H2,1-2H3
• InChIKey: SBJMVXVAKSHDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}-4-methyl-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2720621
• LogD (pH = 7.4): 1.2802657
• Log P: 1.2803715
• 摩尔折射率: 102.4431 cm^3
• 极化性: 35.37665 Å^3
• 极化表面积: 68.21 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: 0.49
• LOG S: -2.0
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5