(2S,4R)-4-amino-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 497548
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(c2nc(nc(c2)C)c2ccccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1cc(C)nc(n1)c1ccccc1)N
• InChI: InChI=1S/C17H21N5O/c1-11-8-15(21-16(20-11)12-6-4-3-5-7-12)22-10-13(18)9-14(22)17(23)19-2/h3-8,13-14H,9-10,18H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: WZSPBTPVXGYYFD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.4454155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.093353
• LogD (pH = 7.4): -0.4543207
• Log P: 1.7313858
• 摩尔折射率: 100.5322 cm^3
• 极化性: 34.766747 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.64
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3