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

• ChemBase编号: 325828
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: N1(c2nc(ncc2CCC)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H](C[C@H]1C(=O)NC)N)C
• InChI: InChI=1S/C14H23N5O/c1-4-5-10-7-17-9(2)18-13(10)19-8-11(15)6-12(19)14(20)16-3/h7,11-12H,4-6,8,15H2,1-3H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: LEQXFCYANCCMNW-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.696146
• LogD (pH = 7.4): -1.1534008
• Log P: 1.0276036
• 摩尔折射率: 79.3972 cm^3
• 极化性: 29.949303 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -1.96
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4