methyl[1-(4-methylpyridin-2-yl)propan-2-yl](pyridin-3-ylmethyl)amine

• ChemBase编号: 669029
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: N(C(Cc1nccc(c1)C)C)(Cc1cnccc1)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cccnc1
• InChI: InChI=1S/C16H21N3/c1-13-6-8-18-16(9-13)10-14(2)19(3)12-15-5-4-7-17-11-15/h4-9,11,14H,10,12H2,1-3H3
• InChIKey: DTETYWWFJNLILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl](pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl](pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-(pyridin-3-ylmethyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.61833596
• LogD (pH = 7.4): 1.1198152
• Log P: 2.452252
• 摩尔折射率: 78.5367 cm^3
• 极化性: 30.575903 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -0.37
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5