1-(5-fluoropyridin-3-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 500778
• 分子式: C14H21FN4O2
• 平均质量: 296.3405432
• 单一同位素质量: 296.16485415
• SMILES: C(=O)(Nc1cc(F)cnc1)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1cncc(c1)F
• InChI: InChI=1S/C14H21FN4O2/c1-21-5-4-19-3-2-11(10-19)7-17-14(20)18-13-6-12(15)8-16-9-13/h6,8-9,11H,2-5,7,10H2,1H3,(H2,17,18,20)
• InChIKey: XDKXQRSDCUBFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoropyridin-3-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(5-fluoropyridin-3-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(5-fluoropyridin-3-yl)-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.903502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0902061
• LogD (pH = 7.4): -1.4574038
• Log P: 0.06353565
• 摩尔折射率: 79.1667 cm^3
• 极化性: 29.55266 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 0.8
• LOG S: -2.04
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6