(2R)-2-{[2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidin-5-yl]formamido}propanamide

• ChemBase编号: 456189
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N[C@@H](C(=O)N)C)c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: NC(=O)[C@H](NC(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C19H24N4O4/c1-11(16(20)24)22-17(25)14-9-21-15(23-18(14)26)10-27-13-7-5-12(6-8-13)19(2,3)4/h5-9,11H,10H2,1-4H3,(H2,20,24)(H,22,25)(H,21,23,26)/t11-/m1/s1
• InChIKey: UIJXGVFFEXHKBH-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidin-5-yl]formamido}propanamide
• IUPAC传统名: (2R)-2-{[2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidin-5-yl]formamido}propanamide
• 别名: N-[(1R)-2-amino-1-methyl-2-oxoethyl]-2-[(4-tert-butylphenoxy)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.564902
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8989654
• LogD (pH = 7.4): 2.898681
• Log P: 2.8989692
• 摩尔折射率: 100.6449 cm^3
• 极化性: 38.159492 Å^3
• 极化表面积: 127.43 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: 2.35
• LOG S: -3.92
• 极化表面积: 127.43 Å^2
• 可自由旋转的化学键: 7