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

• ChemBase编号: 329833
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(nccc1)c1cc(CN(Cc2cnc(nc2)COC)C)ccc1
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H21N5O/c1-22(13-16-10-19-18(14-24-2)20-11-16)12-15-5-3-6-17(9-15)23-8-4-7-21-23/h3-11H,12-14H2,1-2H3
• InChIKey: JNTDQWWJXWBKGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(methoxymethyl)-5-pyrimidinyl]-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31329647
• LogD (pH = 7.4): 1.4261837
• Log P: 1.9772775
• 摩尔折射率: 95.3171 cm^3
• 极化性: 36.632477 Å^3
• 极化表面积: 56.07 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.68
• 极化表面积: 56.07 Å^2