N-[1-(pyrazin-2-yl)propan-2-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 406507
• 分子式: C16H18F3N5
• 平均质量: 337.3428296
• 单一同位素质量: 337.15143026
• SMILES: c1(C(F)(F)F)nc(nc2c1CCCC2)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1nc2CCCCc2c(n1)C(F)(F)F)Cc1nccnc1
• InChI: InChI=1S/C16H18F3N5/c1-10(8-11-9-20-6-7-21-11)22-15-23-13-5-3-2-4-12(13)14(24-15)16(17,18)19/h6-7,9-10H,2-5,8H2,1H3,(H,22,23,24)
• InChIKey: OPGFBKWABAHINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrazin-2-yl)propan-2-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: N-[1-(pyrazin-2-yl)propan-2-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: N-(1-methyl-2-pyrazin-2-ylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 15.506442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8140037
• LogD (pH = 7.4): 2.8153393
• Log P: 2.8153565
• 摩尔折射率: 84.417 cm^3
• 极化性: 30.548698 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.21
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4