methyl (2S,3S)-3-methyl-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentanoate

• ChemBase编号: 321989
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(ncc(cn1)CN[C@H](C(=O)OC)[C@H](CC)C)c1cc(ccc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-5-14(3)17(19(23)24-4)20-10-15-11-21-18(22-12-15)16-8-6-7-13(2)9-16/h6-9,11-12,14,17,20H,5,10H2,1-4H3/t14-,17-/m0/s1
• InChIKey: XHTOWULZIOUMJL-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-3-methyl-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentanoate
• IUPAC传统名: methyl (2S,3S)-3-methyl-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentanoate
• 别名: methyl (2S,3S)-3-methyl-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.445388
• LogD (pH = 7.4): 3.8424394
• Log P: 3.8508024
• 摩尔折射率: 105.3668 cm^3
• 极化性: 37.6068 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.66
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 8