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

• ChemBase编号: 567569
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNc2nncc(n2)c2cc3c(o2)cccc3)nc2c1CCCC2
• InChI: InChI=1S/C22H22N6O/c1-14-16-7-3-4-8-17(16)26-21(25-14)10-11-23-22-27-18(13-24-28-22)20-12-15-6-2-5-9-19(15)29-20/h2,5-6,9,12-13H,3-4,7-8,10-11H2,1H3,(H,23,27,28)
• InChIKey: FNMCXBBNRFQXHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzofuran-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(1-benzofuran-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(1-benzofuran-2-yl)-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: 13.51895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1948354
• LogD (pH = 7.4): 3.1990945
• Log P: 3.1991494
• 摩尔折射率: 113.3451 cm^3
• 极化性: 43.813145 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.43
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5