N,N-dimethyl-7-(propane-1-sulfonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 481938
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)c2ccncc2)N(C)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C17H23N5O2S/c1-4-11-25(23,24)22-10-7-14-15(12-22)19-16(20-17(14)21(2)3)13-5-8-18-9-6-13/h5-6,8-9H,4,7,10-12H2,1-3H3
• InChIKey: PMLQMALAFDPVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-7-(propane-1-sulfonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N-dimethyl-7-(propane-1-sulfonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N-dimethyl-7-(propylsulfonyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9884522
• LogD (pH = 7.4): 2.0145376
• Log P: 2.0148797
• Molar Refractivity: 109.3173 cm^3
• Polarizability: 38.370083 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.72
• LOG S: -3.3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4