(2S,4R)-4-amino-N-ethyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 445901
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: N1(c2nc(ncc2CCC)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1c1nc(C)ncc1CCC)N
• InChI: InChI=1S/C15H25N5O/c1-4-6-11-8-18-10(3)19-14(11)20-9-12(16)7-13(20)15(21)17-5-2/h8,12-13H,4-7,9,16H2,1-3H3,(H,17,21)/t12-,13+/m1/s1
• InChIKey: NTZUYHLUMZWPIS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-(2-methyl-5-propylpyrimidin-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.3305855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3460627
• LogD (pH = 7.4): -0.8036138
• Log P: 1.3773878
• 摩尔折射率: 84.1458 cm^3
• 极化性: 31.787739 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: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.52
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5