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

• ChemBase ID: 399120
• Molecular Formular: C16H24N6S
• Molecular Mass: 332.46696
• Monoisotopic Mass: 332.1783158
• SMILES: n1c(nc2c(c1NCCCc1c(ncs1)C)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2scnc2C)c2c(n1)CNCC2)C
• InChI: InChI=1S/C16H24N6S/c1-11-14(23-10-19-11)5-4-7-18-15-12-6-8-17-9-13(12)20-16(21-15)22(2)3/h10,17H,4-9H2,1-3H3,(H,18,20,21)
• InChIKey: FONFJPFBXSNSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.37059262
• LogD (pH = 7.4): 1.3561426
• Log P: 1.9638156
• Molar Refractivity: 97.3462 cm^3
• Polarizability: 35.320267 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -2.65
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6