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

• ChemBase编号: 409558
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: n1c2c(c(nc1CNc1nc(c3cc4c(cc3)cccc4)cnn1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2nncc(n2)c2ccc3c(c2)cccc3)nc2c1CCCC2
• InChI: InChI=1S/C23H22N6/c1-15-19-8-4-5-9-20(19)27-22(26-15)14-24-23-28-21(13-25-29-23)18-11-10-16-6-2-3-7-17(16)12-18/h2-3,6-7,10-13H,4-5,8-9,14H2,1H3,(H,24,28,29)
• InChIKey: HGOSHNUVXZDXDZ-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-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-5-(2-naphthyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.015123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8582382
• LogD (pH = 7.4): 3.8582418
• Log P: 3.8583455
• 摩尔折射率: 116.3773 cm^3
• 极化性: 45.207165 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.51
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4