2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 334392
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(c2cc(c(c(c2)OC)O)OC)cc(nc1N)C(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(c(c1)OC)O)C(C)C
• InChI: InChI=1S/C17H19N3O3/c1-9(2)13-7-11(12(8-18)17(19)20-13)10-5-14(22-3)16(21)15(6-10)23-4/h5-7,9,21H,1-4H3,(H2,19,20)
• InChIKey: VBENTQWMXUTQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-isopropylpyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-isopropylnicotinonitrile

理论计算性质

JChem

• LogD (pH = 5.5): 2.7680192
• LogD (pH = 7.4): 2.7234654
• Log P: 2.780411
• 摩尔折射率: 88.473 cm^3
• 极化性: 34.437485 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.251076
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 2.38
• LOG S: -3.78
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2