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

• ChemBase编号: 843312
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(c([nH]nc1C)C)CNc1cc(C2CC2)ncn1
• Canonical SMILES: Cc1[nH]nc(c1CNc1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C13H17N5/c1-8-11(9(2)18-17-8)6-14-13-5-12(10-3-4-10)15-7-16-13/h5,7,10H,3-4,6H2,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: YVVCJCAHAAOGPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0237275
• LogD (pH = 7.4): 1.3805516
• Log P: 1.3877261
• 摩尔折射率: 73.2615 cm^3
• 极化性: 26.15839 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.15
• LOG S: -2.24
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4