N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 603077
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(c2cnccc2)ccn1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H22N6/c1-4-10-24-14(3)16(13(2)23-24)12-21-18-20-9-7-17(22-18)15-6-5-8-19-11-15/h5-9,11H,4,10,12H2,1-3H3,(H,20,21,22)
• InChIKey: WZRCWMOEVUFSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.426871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3510447
• LogD (pH = 7.4): 2.3789327
• Log P: 2.379298
• 摩尔折射率: 107.9992 cm^3
• 极化性: 36.952305 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.2
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6