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

• ChemBase编号: 499505
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1cnc(nc1)c1ncccc1)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccn1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N6/c1-14-17(15(2)24-23-14)7-6-10-25(3)13-16-11-21-19(22-12-16)18-8-4-5-9-20-18/h4-5,8-9,11-12H,6-7,10,13H2,1-3H3,(H,23,24)
• InChIKey: OOUXVWMNFDDJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1878843
• LogD (pH = 7.4): 1.6062951
• Log P: 2.5681617
• 摩尔折射率: 111.5444 cm^3
• 极化性: 38.51671 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.93
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7