7-fluoro-4-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)quinazoline

• ChemBase编号: 435952
• 分子式: C14H14FN3
• 平均质量: 243.2794632
• 单一同位素质量: 243.11717568
• SMILES: c1(c2c(ncn1)cc(cc2)F)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)c1ncnc2c1ccc(c2)F
• InChI: InChI=1S/C14H14FN3/c1-10-4-6-18(7-5-10)14-12-3-2-11(15)8-13(12)16-9-17-14/h2-4,8-9H,5-7H2,1H3
• InChIKey: HJVIQFRDXAEPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)quinazoline
• IUPAC传统名: 7-fluoro-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)quinazoline
• 别名: 7-fluoro-4-(4-methyl-3,6-dihydropyridin-1(2H)-yl)quinazoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1334755
• LogD (pH = 7.4): 3.1576617
• Log P: 3.157979
• 摩尔折射率: 71.1456 cm^3
• 极化性: 26.91149 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.56
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 1