2-(4-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrimidin-5-yl)acetic acid

• ChemBase编号: 672391
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c(ncnc1)N(CCn1c(ncc1)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cncnc1N(CCn1ccnc1C)C
• InChI: InChI=1S/C13H17N5O2/c1-10-15-3-4-18(10)6-5-17(2)13-11(7-12(19)20)8-14-9-16-13/h3-4,8-9H,5-7H2,1-2H3,(H,19,20)
• InChIKey: AAVFDJHKLIJNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrimidin-5-yl)acetic acid
• IUPAC传统名: (4-{methyl[2-(2-methylimidazol-1-yl)ethyl]amino}pyrimidin-5-yl)acetic acid
• 别名: (4-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrimidin-5-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4529033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0343015
• LogD (pH = 7.4): -1.2125027
• Log P: -0.95331514
• 摩尔折射率: 75.1532 cm^3
• 极化性: 27.539371 Å^3
• 极化表面积: 84.14 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: 1
• Log P: -0.48
• LOG S: -1.12
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6