4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 826345
• 分子式: C11H15N5
• 平均质量: 217.2703
• 单一同位素质量: 217.13274551
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)N
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N
• InChI: InChI=1S/C11H15N5/c1-3-6-16-8(2)9(7-14-16)10-4-5-13-11(12)15-10/h4-5,7H,3,6H2,1-2H3,(H2,12,13,15)
• InChIKey: AOLKOJURIPDXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.447927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4350345
• LogD (pH = 7.4): 1.4393674
• Log P: 1.439423
• 摩尔折射率: 75.4586 cm^3
• 极化性: 24.651123 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.74
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3