2-amino-6-(2,2-dimethyloxan-4-yl)-5-methyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 675548
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2c(c(nc(c2C)C2CC(OCC2)(C)C)N)C#N)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1c(C#N)c(N)nc(c1C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25N5O/c1-5-7-25-12-15(11-23-25)17-13(2)18(24-19(22)16(17)10-21)14-6-8-26-20(3,4)9-14/h5,11-12,14H,1,6-9H2,2-4H3,(H2,22,24)
• InChIKey: ZQFUGFHERDTQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethyloxan-4-yl)-5-methyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethyloxan-4-yl)-5-methyl-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 4-(1-allyl-1H-pyrazol-4-yl)-2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9418058
• LogD (pH = 7.4): 2.9464262
• Log P: 2.9464855
• 摩尔折射率: 115.2793 cm^3
• 极化性: 39.994797 Å^3
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.03
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4