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

• ChemBase编号: 578584
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1c(C(=O)O)cncn1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)CNc1ncncc1C(=O)O
• InChI: InChI=1S/C15H19N5O2/c1-10-5-11(2)20(19-10)8-15(3-4-15)7-17-13-12(14(21)22)6-16-9-18-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,21,22)(H,16,17,18)
• InChIKey: KTDHMFOYDGVWBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4662626
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.16064407
• LogD (pH = 7.4): -1.3179637
• Log P: 0.33836776
• 摩尔折射率: 95.0419 cm^3
• 极化性: 30.384754 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 3.39
• LOG S: -4.02
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6