2-(carbamoylamino)-3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide

• ChemBase ID: 561980
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(NC(=O)N)C(C)C
• Canonical SMILES: NC(=O)NC(C(=O)NCc1c(C)ncc2c1CCNC2)C(C)C
• InChI: InChI=1S/C16H25N5O2/c1-9(2)14(21-16(17)23)15(22)20-8-13-10(3)19-7-11-6-18-5-4-12(11)13/h7,9,14,18H,4-6,8H2,1-3H3,(H,20,22)(H3,17,21,23)
• InChIKey: OYNLOVJJUZMAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• IUPAC Traditional name: 2-(carbamoylamino)-3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616449
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.581623
• LogD (pH = 7.4): -2.0493853
• Log P: -0.55277336
• Molar Refractivity: 87.9371 cm^3
• Polarizability: 33.892178 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.09
• LOG S: -0.61
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 5