(2S,4S)-4-amino-N-ethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 820625
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnc(nc1)N1CCOCC1)N
• InChI: InChI=1S/C16H26N6O2/c1-2-18-15(23)14-7-13(17)11-22(14)10-12-8-19-16(20-9-12)21-3-5-24-6-4-21/h8-9,13-14H,2-7,10-11,17H2,1H3,(H,18,23)/t13-,14-/m0/s1
• InChIKey: DDFDFXQCJUSVCG-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.914974
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8265557
• LogD (pH = 7.4): -2.7632263
• Log P: -0.8258393
• 摩尔折射率: 92.5279 cm^3
• 极化性: 35.29401 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 2
• Log P: -1.44
• LOG S: -1.72
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5