2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase ID: 594424
• Molecular Formular: C20H22N6S
• Molecular Mass: 378.49388
• Monoisotopic Mass: 378.16266573
• SMILES: c1(c2c(c(nc(c3scc(c3)CN3CCCC3)c2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H22N6S/c1-13-17(10-23-25(13)2)15-8-18(24-20(22)16(15)9-21)19-7-14(12-27-19)11-26-5-3-4-6-26/h7-8,10,12H,3-6,11H2,1-2H3,(H2,22,24)
• InChIKey: FKNNXWBKAYAXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(1,5-dimethylpyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.017746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3762785
• LogD (pH = 7.4): 1.2312344
• Log P: 2.8092659
• Molar Refractivity: 121.5637 cm^3
• Polarizability: 43.32716 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.8