methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 490354
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(c(ncc1)CCCN(Cc1cnc(nc1)c1cc(ccc1)C)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1cccc(c1)C)CCCc1nccn1C
• InChI: InChI=1S/C20H25N5/c1-16-6-4-7-18(12-16)20-22-13-17(14-23-20)15-24(2)10-5-8-19-21-9-11-25(19)3/h4,6-7,9,11-14H,5,8,10,15H2,1-3H3
• InChIKey: MYASMNUFBSSPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl]{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39759174
• LogD (pH = 7.4): 2.083921
• Log P: 3.2668173
• 摩尔折射率: 112.9628 cm^3
• 极化性: 39.431534 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.95
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7