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

• ChemBase编号: 588482
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(c2nc(c3c(O)cccc3)nc(c2)C)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)c1cc(C)nc(n1)c1ccccc1O)C(=O)NC(C)C
• InChI: InChI=1S/C19H25N5O2/c1-11(2)21-19(26)15-9-13(20)10-24(15)17-8-12(3)22-18(23-17)14-6-4-5-7-16(14)25/h4-8,11,13,15,25H,9-10,20H2,1-3H3,(H,21,26)/t13-,15+/m1/s1
• InChIKey: IAWBHEWIFKFHMK-HIFRSBDPSA-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-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-isopropyl-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): -0.8471487
• LogD (pH = 7.4): 0.71540385
• Log P: 0.89236456
• 摩尔折射率: 111.6805 cm^3
• 极化性: 39.05746 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.04
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4