2-amino-4-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 746775
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(c(nc(c1)C(C)C)N)C#N)c1c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1ccnc1)c1cc(nc(c1C#N)N)C(C)C
• InChI: InChI=1S/C21H23N5O2/c1-14(2)18-11-16(17(12-22)21(23)25-18)15-5-4-6-19(27-3)20(15)28-10-9-26-8-7-24-13-26/h4-8,11,13-14H,9-10H2,1-3H3,(H2,23,25)
• InChIKey: HFHLTGNTUDFMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}-6-isopropylpyridine-3-carbonitrile
• 别名: 2-amino-4-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.488653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.455948
• LogD (pH = 7.4): 2.9245126
• Log P: 2.9909031
• 摩尔折射率: 108.4326 cm^3
• 极化性: 42.00966 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.85
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 7