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

• ChemBase编号: 629763
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1c(cc([nH]1)CCC)CN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C18H22N6/c1-3-6-15-9-16(23-22-15)13-24(2)12-14-10-20-18(21-11-14)17-7-4-5-8-19-17/h4-5,7-11H,3,6,12-13H2,1-2H3,(H,22,23)
• InChIKey: ZFTPXZQQGKEMHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.049747
• LogD (pH = 7.4): 2.7242951
• Log P: 2.7454538
• 摩尔折射率: 106.1997 cm^3
• 极化性: 36.82999 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: 2.49
• LOG S: -2.67
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7