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

• ChemBase编号: 840094
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(cc(ncn1)C(C)C)N[C@H](c1ncccc1C)C
• Canonical SMILES: C[C@@H](c1ncccc1C)Nc1ncnc(c1)C(C)C
• InChI: InChI=1S/C15H20N4/c1-10(2)13-8-14(18-9-17-13)19-12(4)15-11(3)6-5-7-16-15/h5-10,12H,1-4H3,(H,17,18,19)/t12-/m0/s1
• InChIKey: VISTVGUTANZYIM-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.207918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7677655
• LogD (pH = 7.4): 3.1543252
• Log P: 3.1623216
• 摩尔折射率: 78.4911 cm^3
• 极化性: 29.263401 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: 2.73
• LOG S: -2.1
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4