N2,N4,N4,5-tetramethyl-N2-(quinoxalin-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 666856
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1c(ncc(c1N(C)C)C)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H20N6/c1-12-9-19-17(21-16(12)22(2)3)23(4)11-13-10-18-14-7-5-6-8-15(14)20-13/h5-10H,11H2,1-4H3
• InChIKey: WSDQKHDTZVPGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4,N4,5-tetramethyl-N2-(quinoxalin-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4,N4,5-tetramethyl-N2-(quinoxalin-2-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~4~,N~4~,5-tetramethyl-N~2~-(quinoxalin-2-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.123852
• LogD (pH = 7.4): 3.1027153
• Log P: 3.1842656
• 摩尔折射率: 92.363 cm^3
• 极化性: 35.273495 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.93
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4