N4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 835982
• Molecular Formular: C15H24N8
• Molecular Mass: 316.40466
• Monoisotopic Mass: 316.21239281
• SMILES: n1c(nc2c(c1NCCn1nc(nc1C)C)CCNC2)N(C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C15H24N8/c1-10-18-11(2)23(21-10)8-7-17-14-12-5-6-16-9-13(12)19-15(20-14)22(3)4/h16H,5-9H2,1-4H3,(H,17,19,20)
• InChIKey: RPNWOIIMTMKWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.47699
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4036617
• LogD (pH = 7.4): 0.33434087
• Log P: 0.941733
• Molar Refractivity: 104.8712 cm^3
• Polarizability: 33.405663 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -0.98
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 5