3-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 726901
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(c(nccc1)NC)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cccnc1NC)Cc1ccncc1)C
• InChI: InChI=1S/C17H24N4/c1-4-14(2)21(12-15-7-10-19-11-8-15)13-16-6-5-9-20-17(16)18-3/h5-11,14H,4,12-13H2,1-3H3,(H,18,20)
• InChIKey: MVILMCJTIDQDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: N-methyl-3-{[(pyridin-4-ylmethyl)(sec-butyl)amino]methyl}pyridin-2-amine
• 别名: 3-{[sec-butyl(pyridin-4-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.128553
• LogD (pH = 7.4): 1.6792753
• Log P: 2.566912
• 摩尔折射率: 89.0982 cm^3
• 极化性: 33.700504 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -1.18
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7