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

• ChemBase ID: 507768
• Molecular Formular: C14H20N6S
• Molecular Mass: 304.4138
• Monoisotopic Mass: 304.14701567
• SMILES: n1c(c2c(nc1N)CNCC2)NCCc1nc(c(s1)C)C
• Canonical SMILES: Nc1nc(NCCc2sc(c(n2)C)C)c2c(n1)CNCC2
• InChI: InChI=1S/C14H20N6S/c1-8-9(2)21-12(18-8)4-6-17-13-10-3-5-16-7-11(10)19-14(15)20-13/h16H,3-7H2,1-2H3,(H3,15,17,19,20)
• InChIKey: NAOJYMPEUWOPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.344336
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2358742
• LogD (pH = 7.4): 0.49965358
• Log P: 1.1172165
• Molar Refractivity: 87.4066 cm^3
• Polarizability: 31.569426 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: 1.65
• LOG S: -1.82
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4