2-(pyridin-3-yl)-N-[(trimethylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 449810
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1c(ncc2c1CCCC2NCc1nc(c(nc1C)C)C)c1cnccc1
• Canonical SMILES: Cc1nc(C)c(nc1CNC1CCCc2c1cnc(n2)c1cccnc1)C
• InChI: InChI=1S/C21H24N6/c1-13-14(2)26-20(15(3)25-13)12-23-18-7-4-8-19-17(18)11-24-21(27-19)16-6-5-9-22-10-16/h5-6,9-11,18,23H,4,7-8,12H2,1-3H3
• InChIKey: SWKYJKILDWITAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[(trimethylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-[(trimethylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: 2-(3-pyridinyl)-N-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23918702
• LogD (pH = 7.4): 1.3139201
• Log P: 1.5706488
• 摩尔折射率: 114.5336 cm^3
• 极化性: 40.946835 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -4.3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4