N-cyclopropyl-4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 747367
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: c1(N2CC(n3nccc3)C2)nc(nc2c1CCNCC2)NC1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CC(C1)n1cccn1)NC1CC1
• InChI: InChI=1S/C17H23N7/c1-6-19-24(9-1)13-10-23(11-13)16-14-4-7-18-8-5-15(14)21-17(22-16)20-12-2-3-12/h1,6,9,12-13,18H,2-5,7-8,10-11H2,(H,20,21,22)
• InChIKey: PYBJVPZAQGGRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC Traditional name: N-cyclopropyl-4-[3-(pyrazol-1-yl)azetidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• Synonyms: N-cyclopropyl-4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.061071
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0794199
• LogD (pH = 7.4): -0.75913775
• Log P: 1.4039105
• Molar Refractivity: 106.2438 cm^3
• Polarizability: 34.743465 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.75
• LOG S: -1.24
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4