(2S)-6-amino-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)hexanoic acid

• ChemBase编号: 378087
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(ncc(cn1)CN[C@H](C(=O)O)CCCCN)c1cc(ccc1)C
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-5-4-6-15(9-13)17-21-11-14(12-22-17)10-20-16(18(23)24)7-2-3-8-19/h4-6,9,11-12,16,20H,2-3,7-8,10,19H2,1H3,(H,23,24)/t16-/m0/s1
• InChIKey: RARBTPVIOACHNV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-amino-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)hexanoic acid
• IUPAC传统名: (2S)-6-amino-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)hexanoic acid
• 别名: (2S)-6-amino-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)hexanoic acid

理论计算性质

JChem

• Acid pKa: 1.6683316
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.431374
• LogD (pH = 7.4): -2.0649536
• Log P: -0.4435734
• 摩尔折射率: 104.3133 cm^3
• 极化性: 37.03029 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.8
• LOG S: -2.13
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 9