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

• ChemBase ID: 342695
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O2/c1-12-6-5-7-14-10-17(26-18(12)14)20(25)24-9-8-15-16(11-24)21-13(2)22-19(15)23(3)4/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: OWNPVIOGJFTXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0055497
• LogD (pH = 7.4): 3.1968079
• Log P: 3.1998875
• Molar Refractivity: 102.1204 cm^3
• Polarizability: 38.487965 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -3.04
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2