(2S)-2-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-3-methylbutanamide

• ChemBase编号: 438743
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(c3nc(c(C(=O)N[C@H](C(=O)N)C(C)C)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H28N4O3/c1-10(2)15(16(21)25)23-17(26)14-9-22-19(24-18(14)27)20-6-11-3-12(7-20)5-13(4-11)8-20/h9-13,15H,3-8H2,1-2H3,(H2,21,25)(H,23,26)(H,22,24,27)/t11?,12?,13?,15-,20?/m0/s1
• InChIKey: YUDXTSDDBGRMOM-FPPPDMRGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-3-methylbutanamide
• IUPAC传统名: (2S)-2-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-3-methylbutanamide
• 别名: 2-(1-adamantyl)-N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.864079
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2445283
• LogD (pH = 7.4): 3.2443867
• Log P: 3.2445316
• 摩尔折射率: 100.7571 cm^3
• 极化性: 38.597107 Å^3
• 极化表面积: 118.2 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: 5
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.32
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 5