2-[methyl(pyrazin-2-ylmethyl)amino]-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 441877
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N(Cc2nccnc2)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O)Cc1nccnc1
• InChI: InChI=1S/C19H23N5O3/c1-23(13-16-12-20-8-9-21-16)17(18(25)26)14-4-6-15(7-5-14)22-19(27)24-10-2-3-11-24/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,22,27)(H,25,26)
• InChIKey: APKFCFYNSVBYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyrazin-2-ylmethyl)amino]-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid
• IUPAC传统名: [methyl(pyrazin-2-ylmethyl)amino][4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• 别名: [methyl(pyrazin-2-ylmethyl)amino]{4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.3276045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6342242
• LogD (pH = 7.4): -2.6688297
• Log P: -1.3770642
• 摩尔折射率: 101.0813 cm^3
• 极化性: 38.362965 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -4.46
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6