7-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 409556
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12c(=O)n(c(nc1CCN(c1nc(N3CC(CC3)O)ccn1)CC2)C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H24N6O2/c1-12-20-15-6-10-23(9-5-14(15)17(26)22(12)2)18-19-7-3-16(21-18)24-8-4-13(25)11-24/h3,7,13,25H,4-6,8-11H2,1-2H3
• InChIKey: GEAVDCVHZIUIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829905
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.98066974
• LogD (pH = 7.4): 0.054016914
• Log P: 0.16747585
• Molar Refractivity: 101.5367 cm^3
• Polarizability: 36.763054 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 2