7-(4-methylpiperidine-4-carbonyl)-N4-(propan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 499984
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: c1(nc(nc2c1CCN(C(=O)C1(CCNCC1)C)CC2)N)NC(C)C
• Canonical SMILES: CC(Nc1nc(N)nc2c1CCN(CC2)C(=O)C1(C)CCNCC1)C
• InChI: InChI=1S/C18H30N6O/c1-12(2)21-15-13-4-10-24(11-5-14(13)22-17(19)23-15)16(25)18(3)6-8-20-9-7-18/h12,20H,4-11H2,1-3H3,(H3,19,21,22,23)
• InChIKey: SJUDPQOEGLCHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methylpiperidine-4-carbonyl)-N4-(propan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-isopropyl-7-(4-methylpiperidine-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-isopropyl-7-[(4-methylpiperidin-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.72029
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.4307234
• LogD (pH = 7.4): -1.7675083
• Log P: 0.9264706
• Molar Refractivity: 102.2767 cm^3
• Polarizability: 37.87495 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.17
• LOG S: -3.58
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 3