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

• ChemBase编号: 315723
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(ncc(c(n1)CC)C)N[C@H](c1ncccc1C)C
• Canonical SMILES: CCc1nc(ncc1C)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C15H20N4/c1-5-13-11(3)9-17-15(19-13)18-12(4)14-10(2)7-6-8-16-14/h6-9,12H,5H2,1-4H3,(H,17,18,19)/t12-/m0/s1
• InChIKey: YUCKMRLQNGJBRR-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.210424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2019992
• LogD (pH = 7.4): 3.216893
• Log P: 3.2170851
• 摩尔折射率: 78.5903 cm^3
• 极化性: 29.190145 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.5
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4