7-(1-benzofuran-2-sulfonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 606597
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C18H20N4O3S/c1-12-19-15-11-22(9-8-14(15)18(20-12)21(2)3)26(23,24)17-10-13-6-4-5-7-16(13)25-17/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: WZLHAJDYHQOKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzofuran-2-sulfonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(1-benzofuran-2-sulfonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-(1-benzofuran-2-ylsulfonyl)-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5064917
• LogD (pH = 7.4): 2.6892247
• Log P: 2.6921349
• Molar Refractivity: 99.5345 cm^3
• Polarizability: 39.180805 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.06
• LOG S: -3.67
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2