1-[2-(dimethylamino)-4-{[3-(propan-2-yloxy)propyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 440137
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1c(nc2c(c1NCCCOC(C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(OCCCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)24-10-6-8-18-16-14-7-9-22(13(3)23)11-15(14)19-17(20-16)21(4)5/h12H,6-11H2,1-5H3,(H,18,19,20)
• InChIKey: IDCUNUDTPIMTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-4-{[3-(propan-2-yloxy)propyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(dimethylamino)-4-[(3-isopropoxypropyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-N~4~-(3-isopropoxypropyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.900259
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3889718
• LogD (pH = 7.4): 0.9637304
• Log P: 0.9798197
• Molar Refractivity: 98.2818 cm^3
• Polarizability: 35.93794 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.46
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7