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

• ChemBase编号: 380736
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c(n(nc1)CCC)C)c1nc(NC(c2ccncc2)CC)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NC(c1ccncc1)CC
• InChI: InChI=1S/C19H24N6/c1-4-12-25-14(3)16(13-22-25)18-8-11-21-19(24-18)23-17(5-2)15-6-9-20-10-7-15/h6-11,13,17H,4-5,12H2,1-3H3,(H,21,23,24)
• InChIKey: QJHJMUSHQBUFBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.047533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0764127
• LogD (pH = 7.4): 3.185399
• Log P: 3.187025
• 摩尔折射率: 112.3505 cm^3
• 极化性: 38.881863 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.69
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7