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

• ChemBase编号: 615711
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c2c(c(nc(c2C)C(C)C)N)C#N)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1c(C#N)c(N)nc(c1C)C(C)C
• InChI: InChI=1S/C16H19N5/c1-5-6-21-9-12(8-19-21)14-11(4)15(10(2)3)20-16(18)13(14)7-17/h5,8-10H,1,6H2,2-4H3,(H2,18,20)
• InChIKey: OFGIRVAJMCAUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-isopropyl-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-isopropyl-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0654776
• LogD (pH = 7.4): 3.0717692
• Log P: 3.07185
• 摩尔折射率: 96.673 cm^3
• 极化性: 32.67855 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.6
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4