(2S,4R)-4-amino-N,N-diethyl-1-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 821668
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)c2c(=O)[nH]c(nc2)C(C)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc([nH]c1=O)C(C)C)N)CC
• InChI: InChI=1S/C17H27N5O3/c1-5-21(6-2)17(25)13-7-11(18)9-22(13)16(24)12-8-19-14(10(3)4)20-15(12)23/h8,10-11,13H,5-7,9,18H2,1-4H3,(H,19,20,23)/t11-,13+/m1/s1
• InChIKey: ATWRNRQDKIXYOQ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(2-isopropyl-4-oxo-3H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.739357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.765104
• LogD (pH = 7.4): -2.5118358
• Log P: -1.4252236
• 摩尔折射率: 93.7001 cm^3
• 极化性: 36.26492 Å^3
• 极化表面积: 108.1 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: 2
• Log P: -1.43
• LOG S: -1.84
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 5