4-[4-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase ID: 440992
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H25N5O2/c21-17(27)13-2-4-14(5-3-13)18-24-16-10-22-9-6-15(16)19(25-18)23-11-20(12-26)7-1-8-20/h2-5,22,26H,1,6-12H2,(H2,21,27)(H,23,24,25)
• InChIKey: AWDVUSGGEYKIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC Traditional name: 4-[4-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• Synonyms: 4-[4-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962743
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.133326
• LogD (pH = 7.4): 0.6220714
• Log P: 1.420959
• Molar Refractivity: 116.4703 cm^3
• Polarizability: 39.962612 Å^3
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.02
• LOG S: -3.21
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 6