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

• ChemBase编号: 570808
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1n(c(cc1C)C)CCCN(Cc1cnc(nc1)COC)C
• Canonical SMILES: COCc1ncc(cn1)CN(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C16H25N5O/c1-13-8-14(2)21(19-13)7-5-6-20(3)11-15-9-17-16(12-22-4)18-10-15/h8-10H,5-7,11-12H2,1-4H3
• InChIKey: JYYCZJHQYRZXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7965701
• LogD (pH = 7.4): -0.004731958
• Log P: 0.82489645
• 摩尔折射率: 99.9418 cm^3
• 极化性: 33.487514 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.22
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8