2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 859032
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N(Cc2nc(c[nH]2)C)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H25N5O3/c1-13-11-20-16(21-13)12-23(2)17(18(25)26)14-5-7-15(8-6-14)22-19(27)24-9-3-4-10-24/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,20,21)(H,22,27)(H,25,26)
• InChIKey: VHTMSWGPHBRGQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6429143
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.71552813
• LogD (pH = 7.4): -1.729359
• Log P: -0.72331804
• 摩尔折射率: 102.7906 cm^3
• 极化性: 38.73747 Å^3
• 极化表面积: 101.56 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: 5
• 质子供体: 3
• Log P: 1.67
• LOG S: -5.4
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 6