N4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 526388
• Molecular Formular: C15H22N6S
• Molecular Mass: 318.44038
• Monoisotopic Mass: 318.16266573
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1nc(cs1)C(C)(C)C
• Canonical SMILES: Nc1nc(NCc2scc(n2)C(C)(C)C)c2c(n1)CNCC2
• InChI: InChI=1S/C15H22N6S/c1-15(2,3)11-8-22-12(20-11)7-18-13-9-4-5-17-6-10(9)19-14(16)21-13/h8,17H,4-7H2,1-3H3,(H3,16,18,19,21)
• InChIKey: DXWNRKJJDYXLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.1336
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.30896044
• LogD (pH = 7.4): 1.4186796
• Log P: 2.0338793
• Molar Refractivity: 91.3533 cm^3
• Polarizability: 33.56283 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.12
• LOG S: -2.33
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4