2-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 780266
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: c1(c(cc(nc1N)c1c[nH]cc1)c1cc(OCc2ncccc2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCc1ccccn1)c1cc[nH]c1
• InChI: InChI=1S/C22H17N5O/c23-12-20-19(11-21(27-22(20)24)16-7-9-25-13-16)15-4-3-6-18(10-15)28-14-17-5-1-2-8-26-17/h1-11,13,25H,14H2,(H2,24,27)
• InChIKey: PRGYDBPEAMURPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.16977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5594509
• LogD (pH = 7.4): 3.5678792
• Log P: 3.5679877
• 摩尔折射率: 107.6925 cm^3
• 极化性: 43.29526 Å^3
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.47
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 5