6-cyclopropyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 658681
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: n1(c(cc(n1)C)CNc1cc(C2CC2)ncn1)C
• Canonical SMILES: Cc1nn(c(c1)CNc1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C13H17N5/c1-9-5-11(18(2)17-9)7-14-13-6-12(10-3-4-10)15-8-16-13/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,15,16)
• InChIKey: WRRNDZCUCFQSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[(2,5-dimethylpyrazol-3-yl)methyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.970568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87583786
• LogD (pH = 7.4): 1.2248676
• Log P: 1.2318419
• 摩尔折射率: 83.2053 cm^3
• 极化性: 26.157087 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.24
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4