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

• ChemBase编号: 367914
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1([nH]nc(c1)CN(Cc1cnc(nc1)COC)C)C1CC1
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1cc([nH]n1)C1CC1)C
• InChI: InChI=1S/C15H21N5O/c1-20(8-11-6-16-15(10-21-2)17-7-11)9-13-5-14(19-18-13)12-3-4-12/h5-7,12H,3-4,8-10H2,1-2H3,(H,18,19)
• InChIKey: HHJDXHPKEYRTEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 14.07336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3444586
• LogD (pH = 7.4): 0.9900375
• Log P: 1.0094255
• 摩尔折射率: 82.4637 cm^3
• 极化性: 31.07731 Å^3

Provided by Chembridge

• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.78