N2,N2,5,6-tetramethyl-N4-[2-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 535176
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(nc(c(c1NCCc1ncccc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1ccccn1)N(C)C
• InChI: InChI=1S/C15H21N5/c1-11-12(2)18-15(20(3)4)19-14(11)17-10-8-13-7-5-6-9-16-13/h5-7,9H,8,10H2,1-4H3,(H,17,18,19)
• InChIKey: VAUCKTUWIAGHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-[2-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-[2-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41757065
• LogD (pH = 7.4): 1.9720383
• Log P: 2.3738778
• 摩尔折射率: 83.8698 cm^3
• 极化性: 30.324862 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.95
• LOG S: -2.4
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5