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

• ChemBase编号: 578516
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1c(ncc2c1CCCC2NCc1c(ccc(c1)OC)F)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CNC1CCCc2c1cnc(n2)c1cccnc1)F
• InChI: InChI=1S/C21H21FN4O/c1-27-16-7-8-18(22)15(10-16)12-24-19-5-2-6-20-17(19)13-25-21(26-20)14-4-3-9-23-11-14/h3-4,7-11,13,19,24H,2,5-6,12H2,1H3
• InChIKey: FSABCTIAAUAQDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 112.2747 cm^3
• 极化性: 39.59986 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9105243
• LogD (pH = 7.4): 2.649051
• Log P: 3.2277756

Provided by Chembridge

• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.8