N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine

• ChemBase ID: 604091
• Molecular Formular: C19H27N5S
• Molecular Mass: 357.51618
• Monoisotopic Mass: 357.19871689
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H27N5S/c1-13-11-14(2)22-18-17(13)19(21-12-20-18)23-15-3-7-24(8-4-15)16-5-9-25-10-6-16/h11-12,15-16H,3-10H2,1-2H3,(H,20,21,22,23)
• InChIKey: VUBMBXZATKHAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine
• Synonyms: 5,7-dimethyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.128805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2781577
• LogD (pH = 7.4): -0.019009398
• Log P: 2.1238883
• Molar Refractivity: 108.2606 cm^3
• Polarizability: 40.700974 Å^3
• Polar Surface Area: 53.94 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: 2.55
• LOG S: -2.98
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3