N-[2-(dimethylamino)pentyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 671731
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCC(N(C)C)CCC
• Canonical SMILES: CCCC(N(C)C)CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C19H28N6/c1-4-5-15(25(2)3)12-22-19-16-8-11-21-13-17(16)23-18(24-19)14-6-9-20-10-7-14/h6-7,9-10,15,21H,4-5,8,11-13H2,1-3H3,(H,22,23,24)
• InChIKey: HNZFDBBSPMYJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)pentyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(dimethylamino)pentyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N~2~,N~2~-dimethyl-N~1~-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pentane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.325808
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5551884
• LogD (pH = 7.4): -0.26943645
• Log P: 2.387116
• Molar Refractivity: 114.0821 cm^3
• Polarizability: 39.729324 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -1.42
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 7