5-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 504436
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N(C1CC1)(Cc1cnc(N(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CN(c1ccc(cn1)CN(C1CC1)Cc1ccncc1)C
• InChI: InChI=1S/C17H22N4/c1-20(2)17-6-3-15(11-19-17)13-21(16-4-5-16)12-14-7-9-18-10-8-14/h3,6-11,16H,4-5,12-13H2,1-2H3
• InChIKey: UTXDSWSWKGOYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.015791878
• LogD (pH = 7.4): 1.7788229
• Log P: 2.3718367
• 摩尔折射率: 86.8528 cm^3
• 极化性: 32.96295 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -0.58
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6