[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 412940
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1([nH]nc(c1)CN(Cc1cnc(c2c(OC)cccc2)nc1)C)C1CC1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C20H23N5O/c1-25(13-16-9-18(24-23-16)15-7-8-15)12-14-10-21-20(22-11-14)17-5-3-4-6-19(17)26-2/h3-6,9-11,15H,7-8,12-13H2,1-2H3,(H,23,24)
• InChIKey: ZNYRNALHMKHUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.07336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.177718
• LogD (pH = 7.4): 2.8643148
• Log P: 2.8862507
• 摩尔折射率: 113.2602 cm^3
• 极化性: 39.50542 Å^3
• 极化表面积: 66.93 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: 2.83
• LOG S: -3.16
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7