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

• ChemBase编号: 394842
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: c1(c(n(nc1)C)C)CNc1c(C(=O)O)cncn1
• Canonical SMILES: OC(=O)c1cncnc1NCc1cnn(c1C)C
• InChI: InChI=1S/C11H13N5O2/c1-7-8(4-15-16(7)2)3-13-10-9(11(17)18)5-12-6-14-10/h4-6H,3H2,1-2H3,(H,17,18)(H,12,13,14)
• InChIKey: YMMFOYXAIXGLOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6976292
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.616577
• LogD (pH = 7.4): -2.1096523
• Log P: -0.34761187
• 摩尔折射率: 79.1515 cm^3
• 极化性: 23.855824 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -1.89
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4