6-ethyl-2-(3-{[methyl(oxolan-2-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase ID: 615630
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12c(=O)[nH]c(nc1CCN(C2)CC)c1cc(CN(CC2OCCC2)C)ccc1
• Canonical SMILES: CCN1CCc2c(C1)c(=O)[nH]c(n2)c1cccc(c1)CN(CC1CCCO1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-26-10-9-20-19(15-26)22(27)24-21(23-20)17-7-4-6-16(12-17)13-25(2)14-18-8-5-11-28-18/h4,6-7,12,18H,3,5,8-11,13-15H2,1-2H3,(H,23,24,27)
• InChIKey: RCCRWWZHXVTITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-(3-{[methyl(oxolan-2-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-2-(3-{[methyl(oxolan-2-ylmethyl)amino]methyl}phenyl)-3H,5H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• Synonyms: 6-ethyl-2-(3-{[methyl(tetrahydrofuran-2-ylmethyl)amino]methyl}phenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.306792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.269648
• LogD (pH = 7.4): -0.8352038
• Log P: 1.0410719
• Molar Refractivity: 113.3917 cm^3
• Polarizability: 43.029114 Å^3
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.48
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6