2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 480666
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H23N7/c1-13-14(2)21-18(23(3)4)22-16(13)24-8-10-25(11-9-24)17-15(12-19)6-5-7-20-17/h5-7H,8-11H2,1-4H3
• InChIKey: MGYLDWOZPDZVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5049262
• LogD (pH = 7.4): 2.8325431
• Log P: 3.1549795
• 摩尔折射率: 101.8985 cm^3
• 极化性: 36.334698 Å^3
• 极化表面积: 72.18 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: 2.47
• LOG S: -4.04
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3