N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 572946
• Molecular Formular: C17H20N6S
• Molecular Mass: 340.4459
• Monoisotopic Mass: 340.14701567
• SMILES: c12c(sc(c2C)C)ncnc1NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N6S/c1-11-12(2)24-16-14(11)15(20-10-21-16)22-13-5-3-8-23(9-13)17-18-6-4-7-19-17/h4,6-7,10,13H,3,5,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: PWKFXVVXBZBMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: 5,6-dimethyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.860125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6396706
• LogD (pH = 7.4): 3.6502094
• Log P: 3.650345
• Molar Refractivity: 98.9589 cm^3
• Polarizability: 36.138046 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.05
• LOG S: -5.14
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 3