6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 732221
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc(nc(c1)C1CN(c2nc(C#N)ccc2)CCC1)C)N1CCCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C20H24N6/c1-15-22-18(12-20(23-15)25-9-2-3-10-25)16-6-5-11-26(14-16)19-8-4-7-17(13-21)24-19/h4,7-8,12,16H,2-3,5-6,9-11,14H2,1H3
• InChIKey: ZTPXBUFTBISHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1999772
• LogD (pH = 7.4): 4.1159296
• Log P: 4.1590266
• 摩尔折射率: 103.7983 cm^3
• 极化性: 38.14855 Å^3
• 极化表面积: 68.94 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.78
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 3