N-[(2S)-2-aminopropyl]-2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 414267
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O)C(=O)NC[C@@H](N)C
• Canonical SMILES: C[C@@H](CNC(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)N
• InChI: InChI=1S/C19H26N4O3/c1-12(20)9-22-17(24)15-10-21-16(23-18(15)25)11-26-14-7-5-13(6-8-14)19(2,3)4/h5-8,10,12H,9,11,20H2,1-4H3,(H,22,24)(H,21,23,25)/t12-/m0/s1
• InChIKey: JRSWYLARFYXNHP-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-2-aminopropyl]-2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-[(2S)-2-aminopropyl]-2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidine-5-carboxamide
• 别名: N-[(2S)-2-aminopropyl]-2-[(4-tert-butylphenoxy)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.599729
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.12475956
• LogD (pH = 7.4): 1.2897455
• Log P: 3.0673742
• 摩尔折射率: 100.6128 cm^3
• 极化性: 38.43929 Å^3
• 极化表面积: 110.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 110.36 Å^2
• 可自由旋转的化学键: 7