(2S,4S)-4-amino-N-methyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 720550
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc(nc1C)C(C)C)N
• InChI: InChI=1S/C15H23N5O2/c1-8(2)13-18-6-11(9(3)19-13)15(22)20-7-10(16)5-12(20)14(21)17-4/h6,8,10,12H,5,7,16H2,1-4H3,(H,17,21)/t10-,12-/m0/s1
• InChIKey: HYSHXPCEOJCOIP-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.792211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5845528
• LogD (pH = 7.4): -2.2512178
• Log P: -0.50625527
• 摩尔折射率: 83.0766 cm^3
• 极化性: 31.678158 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.13
• LOG S: -0.92
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3