N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 606374
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(N[C@@H](C(c1ccccc1)(c1ccccc1)O)C)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N[C@@H](C(c1ccccc1)(c1ccccc1)O)C
• InChI: InChI=1S/C21H22N4O2/c1-15(25-19(26)16-13-23-20(22-2)24-14-16)21(27,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,27H,1-2H3,(H,25,26)(H,22,23,24)/t15-/m1/s1
• InChIKey: CZTYWKFOWDOAEU-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[(1R)-2-hydroxy-1-methyl-2,2-diphenylethyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.820255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2957551
• LogD (pH = 7.4): 2.2958486
• Log P: 2.2958515
• 摩尔折射率: 106.5343 cm^3
• 极化性: 39.675507 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.18
• LOG S: -3.7
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6