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

• ChemBase编号: 671821
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n1c(nc(c2c1CCCC2)C)CCNc1nc(c2cc(c(cc2)OC)OC)cnn1
• Canonical SMILES: COc1ccc(cc1OC)c1cnnc(n1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H26N6O2/c1-14-16-6-4-5-7-17(16)26-21(25-14)10-11-23-22-27-18(13-24-28-22)15-8-9-19(29-2)20(12-15)30-3/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,23,27,28)
• InChIKey: YOQLJCVRHCWOGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.53
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 3.44

JChem

• 摩尔折射率: 117.5529 cm^3
• 极化性: 44.43923 Å^3
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.672735
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.651648
• LogD (pH = 7.4): 2.6560311
• Log P: 2.6560876