2-[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4-aminopyrimidine-5-carbonitrile

• ChemBase ID: 470619
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCCC)CC2)ncc(c1N)C#N
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C17H24N6O/c1-2-3-7-23-14-6-8-22(11-12(14)4-5-15(23)24)17-20-10-13(9-18)16(19)21-17/h10,12,14H,2-8,11H2,1H3,(H2,19,20,21)/t12-,14+/m0/s1
• InChIKey: MRPVPVMVKCFOQZ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4-aminopyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-[(4aS,8aR)-1-butyl-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-4-aminopyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-[(4aS*,8aR*)-1-butyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.596245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3039107
• LogD (pH = 7.4): 1.3073138
• Log P: 1.3073574
• Molar Refractivity: 94.0684 cm^3
• Polarizability: 34.522152 Å^3
• Polar Surface Area: 99.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -5.2
• Polar Surface Area: 99.14 Å^2
• Rotatable Bonds: 4