(2S,4S)-4-amino-N-(propan-2-yl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 858682
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1nc(ncc1)C(C)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)Cc1ccnc(n1)C(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C16H27N5O/c1-10(2)15-18-6-5-13(20-15)9-21-8-12(17)7-14(21)16(22)19-11(3)4/h5-6,10-12,14H,7-9,17H2,1-4H3,(H,19,22)/t12-,14-/m0/s1
• InChIKey: VKTXHJBAJBXTCD-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-(propan-2-yl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-isopropyl-1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.234976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2362504
• LogD (pH = 7.4): -1.0529215
• Log P: 0.8955405
• 摩尔折射率: 86.8012 cm^3
• 极化性: 34.089493 Å^3
• 极化表面积: 84.14 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: 0.34
• LOG S: -3.03
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5