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

• ChemBase编号: 319411
• 分子式: C20H18F2N4
• 平均质量: 352.3805264
• 单一同位素质量: 352.14995304
• SMILES: n1c(ncc2c1CCCC2NCc1cc(c(cc1)F)F)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1F)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C20H18F2N4/c21-16-7-6-13(9-17(16)22)10-24-18-4-1-5-19-15(18)12-25-20(26-19)14-3-2-8-23-11-14/h2-3,6-9,11-12,18,24H,1,4-5,10H2
• InChIKey: XTQWEYVAKGBDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91620517
• LogD (pH = 7.4): 2.6764958
• Log P: 3.5708303
• 摩尔折射率: 106.0279 cm^3
• 极化性: 36.74042 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.45
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4