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

• ChemBase编号: 689190
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(ncc(c1N(C)C)C)N(CCc1ccncc1)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)CCc1ccncc1
• InChI: InChI=1S/C15H21N5/c1-12-11-17-15(18-14(12)19(2)3)20(4)10-7-13-5-8-16-9-6-13/h5-6,8-9,11H,7,10H2,1-4H3
• InChIKey: BPNFWMMVBMIIMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4629908
• LogD (pH = 7.4): 2.7495067
• Log P: 2.84795
• 摩尔折射率: 84.0909 cm^3
• 极化性: 30.400942 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 2.6
• LOG S: -2.1
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5