5-fluoro-4-(pyrrolidin-1-yl)-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine

• ChemBase编号: 416232
• 分子式: C18H27FN4O
• 平均质量: 334.4315832
• 单一同位素质量: 334.21688972
• SMILES: n1c(c(cnc1OC(CN1CCCC1)CCC=C)F)N1CCCC1
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N1CCCC1)F)CN1CCCC1
• InChI: InChI=1S/C18H27FN4O/c1-2-3-8-15(14-22-9-4-5-10-22)24-18-20-13-16(19)17(21-18)23-11-6-7-12-23/h2,13,15H,1,3-12,14H2
• InChIKey: VAMJNLDLHQAJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-(pyrrolidin-1-yl)-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine
• IUPAC传统名: 5-fluoro-4-(pyrrolidin-1-yl)-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine
• 别名: 5-fluoro-4-pyrrolidin-1-yl-2-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64215755
• LogD (pH = 7.4): 2.292725
• Log P: 3.7705398
• 摩尔折射率: 95.38 cm^3
• 极化性: 35.637165 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.29
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8