N2,N2,5,6-tetramethyl-N4-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 392379
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(nc(c(c1NC1CCN(CC1)C)C)C)N(C)C
• Canonical SMILES: CN1CCC(CC1)Nc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C14H25N5/c1-10-11(2)15-14(18(3)4)17-13(10)16-12-6-8-19(5)9-7-12/h12H,6-9H2,1-5H3,(H,15,16,17)
• InChIKey: VZKCKGAYTLPCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-(1-methyl-4-piperidinyl)-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 19.916885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0345657
• LogD (pH = 7.4): -0.0296554
• Log P: 1.5753987
• 摩尔折射率: 82.688 cm^3
• 极化性: 29.870146 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.17
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3