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

• ChemBase编号: 330069
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: n1c(nncc1c1c2c(ccc1)cccc2)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2nncc(n2)c2cccc3c2cccc3)nc2c1CCCC2
• InChI: InChI=1S/C23H22N6/c1-15-17-9-4-5-12-20(17)27-22(26-15)14-24-23-28-21(13-25-29-23)19-11-6-8-16-7-2-3-10-18(16)19/h2-3,6-8,10-11,13H,4-5,9,12,14H2,1H3,(H,24,28,29)
• InChIKey: HOYRSKMGMJZHGT-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-1-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-5-(1-naphthyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 10.997407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.858266
• LogD (pH = 7.4): 3.858238
• Log P: 3.8583455
• 摩尔折射率: 116.3773 cm^3
• 极化性: 45.210148 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: -6.31
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4