5-fluoro-4-(pyrrolidin-1-yl)-2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase编号: 562238
• 分子式: C20H25FN4
• 平均质量: 340.4377032
• 单一同位素质量: 340.20632504
• SMILES: n1c(c(cnc1c1ccc(C(N2CCCC2)C)cc1)F)N1CCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ncc(c(n1)N1CCCC1)F)N1CCCC1
• InChI: InChI=1S/C20H25FN4/c1-15(24-10-2-3-11-24)16-6-8-17(9-7-16)19-22-14-18(21)20(23-19)25-12-4-5-13-25/h6-9,14-15H,2-5,10-13H2,1H3
• InChIKey: MPDWILASVVQHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-(pyrrolidin-1-yl)-2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC传统名: 5-fluoro-4-(pyrrolidin-1-yl)-2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• 别名: 5-fluoro-4-pyrrolidin-1-yl-2-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.923073
• LogD (pH = 7.4): 2.1732757
• Log P: 4.4664345
• 摩尔折射率: 111.1354 cm^3
• 极化性: 38.08007 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.4
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4