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

• ChemBase编号: 552871
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(nc2c(c1NCCc1ncc[nH]1)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2ncc[nH]2)c2c(n1)CCCC2)C
• InChI: InChI=1S/C15H22N6/c1-21(2)15-19-12-6-4-3-5-11(12)14(20-15)18-8-7-13-16-9-10-17-13/h9-10H,3-8H2,1-2H3,(H,16,17)(H,18,19,20)
• InChIKey: RFEDUGHESPMVDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43748564
• LogD (pH = 7.4): 1.6788441
• Log P: 2.1461535
• 摩尔折射率: 86.2564 cm^3
• 极化性: 30.995699 Å^3
• 极化表面积: 69.73 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.57
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5