(2S,4R)-4-amino-N-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 494721
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1C)N1CCCCC1)N
• InChI: InChI=1S/C17H26N6O2/c1-11-13(9-20-17(21-11)22-6-4-3-5-7-22)16(25)23-10-12(18)8-14(23)15(24)19-2/h9,12,14H,3-8,10,18H2,1-2H3,(H,19,24)/t12-,14+/m1/s1
• InChIKey: SPXDERZASCFZBG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.750556
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.566275
• LogD (pH = 7.4): -2.3634026
• Log P: -0.62581486
• 摩尔折射率: 95.7674 cm^3
• 极化性: 35.85655 Å^3
• 极化表面积: 104.45 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: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.28
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3