2-[4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 645396
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(N2CCC(NCc3cnc(nc3)c3cc(ccc3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C23H24N6/c1-17-4-2-5-19(12-17)22-27-15-18(16-28-22)14-26-21-7-10-29(11-8-21)23-20(13-24)6-3-9-25-23/h2-6,9,12,15-16,21,26H,7-8,10-11,14H2,1H3
• InChIKey: UITDQFUHZGBHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.560317
• LogD (pH = 7.4): 2.0755422
• Log P: 3.6985428
• 摩尔折射率: 126.2504 cm^3
• 极化性: 44.111828 Å^3
• 极化表面积: 77.73 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.4
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5