4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 570066
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c(ncnc1)N(CCCc1cn(nc1)C)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CCCN(c1ncncc1C(=O)O)C
• InChI: InChI=1S/C13H17N5O2/c1-17(5-3-4-10-6-16-18(2)8-10)12-11(13(19)20)7-14-9-15-12/h6-9H,3-5H2,1-2H3,(H,19,20)
• InChIKey: VBOYMUYLTGLOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{methyl[3-(1-methylpyrazol-4-yl)propyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5947251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10794638
• LogD (pH = 7.4): -1.6152346
• Log P: 0.1862832
• 摩尔折射率: 87.5926 cm^3
• 极化性: 27.51529 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: 1.12
• LOG S: -3.18
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6