(2S,4R)-4-amino-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 495762
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(c2nc(c3c(O)cccc3)nc(c2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1cc(C)nc(n1)c1ccccc1O)N
• InChI: InChI=1S/C17H21N5O2/c1-10-7-15(22-9-11(18)8-13(22)17(24)19-2)21-16(20-10)12-5-3-4-6-14(12)23/h3-7,11,13,23H,8-9,18H2,1-2H3,(H,19,24)/t11-,13+/m1/s1
• InChIKey: ZRXWTLGEBYLBOH-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 7.335873
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6076748
• LogD (pH = 7.4): -0.0448797
• Log P: 0.13208474
• 摩尔折射率: 102.5131 cm^3
• 极化性: 35.376217 Å^3
• 极化表面积: 104.37 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: 3
• Log P: 0.1
• LOG S: -2.4
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 3