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

• ChemBase编号: 509215
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1c(nncc1c1c(C)cccc1)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNc2nncc(n2)c2ccccc2C)nc2c1CCCC2
• InChI: InChI=1S/C21H24N6/c1-14-7-3-4-8-16(14)19-13-23-27-21(26-19)22-12-11-20-24-15(2)17-9-5-6-10-18(17)25-20/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,26,27)
• InChIKey: JRMQCJWHFNBCGN-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-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: 5-(2-methylphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.672316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5436242
• LogD (pH = 7.4): 3.5480065
• Log P: 3.5480628
• 摩尔折射率: 109.6677 cm^3
• 极化性: 41.181038 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: 3.85
• LOG S: -6.1
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5