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

• ChemBase编号: 858027
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(nc2c(c1NCCc1nc(on1)C)CCCC2)N(C)C
• Canonical SMILES: Cc1onc(n1)CCNc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C15H22N6O/c1-10-17-13(20-22-10)8-9-16-14-11-6-4-5-7-12(11)18-15(19-14)21(2)3/h4-9H2,1-3H3,(H,16,18,19)
• InChIKey: LYGMNBHDGMMKKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1541991
• LogD (pH = 7.4): 2.4627585
• Log P: 2.7267764
• 摩尔折射率: 88.5421 cm^3
• 极化性: 31.088985 Å^3
• 极化表面积: 79.97 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.51
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5