N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 846577
• Molecular Formular: C15H21N5S
• Molecular Mass: 303.42574
• Monoisotopic Mass: 303.1517667
• SMILES: n1c(c(sc1C)CNc1nc(nc2c1CCNC2)C)CC
• Canonical SMILES: CCc1nc(sc1CNc1nc(C)nc2c1CCNC2)C
• InChI: InChI=1S/C15H21N5S/c1-4-12-14(21-10(3)20-12)8-17-15-11-5-6-16-7-13(11)18-9(2)19-15/h16H,4-8H2,1-3H3,(H,17,18,19)
• InChIKey: VBHVZOZKHYTAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.547342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34726608
• LogD (pH = 7.4): 1.3915327
• Log P: 1.9940475
• Molar Refractivity: 87.1536 cm^3
• Polarizability: 32.25753 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -1.62
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4