6-methyl-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonitrile

• ChemBase编号: 646582
• 分子式: C13H18N4
• 平均质量: 230.30882
• 单一同位素质量: 230.1531466
• SMILES: c1(c(C#N)ccc(n1)C)NC1CCN(CC1)C
• Canonical SMILES: N#Cc1ccc(nc1NC1CCN(CC1)C)C
• InChI: InChI=1S/C13H18N4/c1-10-3-4-11(9-14)13(15-10)16-12-5-7-17(2)8-6-12/h3-4,12H,5-8H2,1-2H3,(H,15,16)
• InChIKey: AXGXXGPCLDDKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonitrile
• 别名: 6-methyl-2-[(1-methyl-4-piperidinyl)amino]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.960382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.085812
• LogD (pH = 7.4): -0.34095496
• Log P: 0.83708155
• 摩尔折射率: 70.1726 cm^3
• 极化性: 26.014559 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.34
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 2