2-{[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 772113
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(C(N(Cc2ccncc2)CCCn2cncc2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1ccncc1)CCCn1cncc1)C(=O)O)C
• InChI: InChI=1S/C22H26N4O3/c1-17-4-5-20(29-2)19(14-17)21(22(27)28)26(15-18-6-8-23-9-7-18)12-3-11-25-13-10-24-16-25/h4-10,13-14,16,21H,3,11-12,15H2,1-2H3,(H,27,28)
• InChIKey: QAYBKHOVCGRREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: {[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}(2-methoxy-5-methylphenyl)acetic acid
• 别名: [[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1510277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7619834
• LogD (pH = 7.4): -0.05152363
• Log P: -0.055615015
• 摩尔折射率: 111.1966 cm^3
• 极化性: 42.713245 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.98
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 10