5-(2-{2-amino-4-[(2-methylprop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase ID: 623979
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1c(c2c(nc1N)CCN(C(=O)CC1NC(=O)CC1)CC2)NCC(=C)C
• Canonical SMILES: CC(=C)CNc1nc(N)nc2c1CCN(CC2)C(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C18H26N6O2/c1-11(2)10-20-17-13-5-7-24(8-6-14(13)22-18(19)23-17)16(26)9-12-3-4-15(25)21-12/h12H,1,3-10H2,2H3,(H,21,25)(H3,19,20,22,23)
• InChIKey: DSXTXWNRJQRJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-amino-4-[(2-methylprop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{2-amino-4-[(2-methylprop-2-en-1-yl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
• Synonyms: 5-(2-{2-amino-4-[(2-methylprop-2-en-1-yl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728302
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2348881
• LogD (pH = 7.4): -0.1849634
• Log P: -0.113393955
• Molar Refractivity: 101.6898 cm^3
• Polarizability: 37.344727 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.06
• LOG S: -3.17
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 5