N2,N2-dimethyl-N5-(oxan-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 450856
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc2c(C(NC3CCOCC3)CCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NC1CCOCC1)C
• InChI: InChI=1S/C15H24N4O/c1-19(2)15-16-10-12-13(4-3-5-14(12)18-15)17-11-6-8-20-9-7-11/h10-11,13,17H,3-9H2,1-2H3
• InChIKey: YSJLSYBWLFOBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-(oxan-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2,N2-dimethyl-N5-(oxan-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~2~,N~2~-dimethyl-N~5~-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.94169
• LogD (pH = 7.4): -0.78531975
• Log P: 1.2188091
• 摩尔折射率: 80.5784 cm^3
• 极化性: 30.613766 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.35
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2