2-(ethylamino)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 417350
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: C(=O)(N[C@H](c1ncccc1C)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C15H19N5O/c1-4-16-15-18-8-12(9-19-15)14(21)20-11(3)13-10(2)6-5-7-17-13/h5-9,11H,4H2,1-3H3,(H,20,21)(H,16,18,19)/t11-/m0/s1
• InChIKey: KEFIGBUANUHPCM-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.686425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.254847
• LogD (pH = 7.4): 1.3022404
• Log P: 1.3028821
• 摩尔折射率: 83.0544 cm^3
• 极化性: 30.345634 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -0.66
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5