N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 572706
• 分子式: C20H19F3N6
• 平均质量: 400.4002696
• 单一同位素质量: 400.1623293
• SMILES: C(c1cc(c2nc(nnc2)NCc2nc3c(c(n2)C)CCCC3)ccc1)(F)(F)F
• Canonical SMILES: Cc1nc(CNc2nncc(n2)c2cccc(c2)C(F)(F)F)nc2c1CCCC2
• InChI: InChI=1S/C20H19F3N6/c1-12-15-7-2-3-8-16(15)27-18(26-12)11-24-19-28-17(10-25-29-19)13-5-4-6-14(9-13)20(21,22)23/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,24,28,29)
• InChIKey: DNAKOGGULSCYHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.01435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7356963
• LogD (pH = 7.4): 3.7356956
• Log P: 3.7357993
• 摩尔折射率: 105.9008 cm^3
• 极化性: 38.635685 Å^3
• 极化表面积: 76.48 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: 3.89
• LOG S: -6.77
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4