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

• ChemBase编号: 675507
• 分子式: C24H24N6
• 平均质量: 396.48756
• 单一同位素质量: 396.2062448
• SMILES: n1c(c2c3c(ccc2)cccc3)cnnc1NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNc2nncc(n2)c2cccc3c2cccc3)nc2c1CCCC2
• InChI: InChI=1S/C24H24N6/c1-16-18-9-4-5-12-21(18)28-23(27-16)13-14-25-24-29-22(15-26-30-24)20-11-6-8-17-7-2-3-10-19(17)20/h2-3,6-8,10-11,15H,4-5,9,12-14H2,1H3,(H,25,29,30)
• InChIKey: INAAPZFYXJUMRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.661451
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0447297
• LogD (pH = 7.4): 4.04907
• Log P: 4.0491257
• 摩尔折射率: 121.0767 cm^3
• 极化性: 46.978405 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: 4.82
• LOG S: -6.71
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5