N,N-dimethyl-5-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 376136
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(ncc(cn1)CN(Cc1ccc(n2nccc2)cc1)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(nc1)N(C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H22N6/c1-22(2)18-19-11-16(12-20-18)14-23(3)13-15-5-7-17(8-6-15)24-10-4-9-21-24/h4-12H,13-14H2,1-3H3
• InChIKey: VFDNQNCOUNWKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({methyl[4-(1H-pyrazol-1-yl)benzyl]amino}methyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2831909
• LogD (pH = 7.4): 2.0203993
• Log P: 2.5882537
• 摩尔折射率: 98.6139 cm^3
• 极化性: 37.090935 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6