N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 760868
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1c(ncc2c1CCCC2NCc1cc(c(cc1)OC)F)c1cnccc1
• Canonical SMILES: COc1ccc(cc1F)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C21H21FN4O/c1-27-20-8-7-14(10-17(20)22)11-24-18-5-2-6-19-16(18)13-25-21(26-19)15-4-3-9-23-12-15/h3-4,7-10,12-13,18,24H,2,5-6,11H2,1H3
• InChIKey: JXGIUARPFFHHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-(3-fluoro-4-methoxybenzyl)-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5014864
• LogD (pH = 7.4): 2.253841
• Log P: 3.2277756
• 摩尔折射率: 112.2747 cm^3
• 极化性: 39.600487 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 1.9
• LOG S: -3.97
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4