dimethyl({[4-(4-methylphthalazin-1-yl)phenyl]methyl})amine

• ChemBase编号: 832237
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: n1c(c2c(c(n1)C)cccc2)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nnc(c2c1cccc2)C)C
• InChI: InChI=1S/C18H19N3/c1-13-16-6-4-5-7-17(16)18(20-19-13)15-10-8-14(9-11-15)12-21(2)3/h4-11H,12H2,1-3H3
• InChIKey: WSEMTIZAKVFPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(4-methylphthalazin-1-yl)phenyl]methyl})amine
• IUPAC传统名: dimethyl({[4-(4-methylphthalazin-1-yl)phenyl]methyl})amine
• 别名: N,N-dimethyl-1-[4-(4-methylphthalazin-1-yl)phenyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17227632
• LogD (pH = 7.4): 1.5304438
• Log P: 2.8711228
• 摩尔折射率: 88.113 cm^3
• 极化性: 36.031815 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.43
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3