2,5,6-trimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 711691
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(nc(nc(c1C)C)C)N[C@H](c1ncccc1C)C
• Canonical SMILES: Cc1nc(N[C@H](c2ncccc2C)C)c(c(n1)C)C
• InChI: InChI=1S/C15H20N4/c1-9-7-6-8-16-14(9)12(4)18-15-10(2)11(3)17-13(5)19-15/h6-8,12H,1-5H3,(H,17,18,19)/t12-/m0/s1
• InChIKey: SGEZTXRPQFUWND-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.101027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.78753
• LogD (pH = 7.4): 3.0118308
• Log P: 3.1137323
• 摩尔折射率: 78.9553 cm^3
• 极化性: 29.109356 Å^3
• 极化表面积: 50.7 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: 2.6
• LOG S: -1.82
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3