N-(cyclopropylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 700975
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCC1CC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCC1CC1)C
• InChI: InChI=1S/C13H17N5/c1-9-11(8-18(2)17-9)12-5-6-14-13(16-12)15-7-10-3-4-10/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,15,16)
• InChIKey: PUNFRKVNEYSAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(cyclopropylmethyl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(cyclopropylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.588696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5716981
• LogD (pH = 7.4): 1.5741514
• Log P: 1.5741827
• 摩尔折射率: 83.0632 cm^3
• 极化性: 27.60579 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: 1.86
• LOG S: -2.56
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4