N2,N2-dimethyl-N4-[1-(pyridin-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 715741
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)NC(c1cnccc1)C
• Canonical SMILES: CC(c1cccnc1)Nc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H23N5/c1-12(13-7-6-10-18-11-13)19-16-14-8-4-5-9-15(14)20-17(21-16)22(2)3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,19,20,21)
• InChIKey: REBLHVWKFXGPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[1-(pyridin-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[1-(pyridin-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-(1-pyridin-3-ylethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.004608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5290598
• LogD (pH = 7.4): 2.9130566
• Log P: 3.1533468
• 摩尔折射率: 91.5371 cm^3
• 极化性: 33.35143 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -2.83
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4