2-(furan-2-yl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 768949
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c(nc2c(c1NCCn1ncc(c1)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1cnn(c1)CCNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H22N6O/c1-13-11-21-24(12-13)9-8-20-17-14-4-6-19-7-5-15(14)22-18(23-17)16-3-2-10-25-16/h2-3,10-12,19H,4-9H2,1H3,(H,20,22,23)
• InChIKey: RUXKNBSUFURIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(furan-2-yl)-N-[2-(4-methylpyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-(2-furyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.68359
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0986493
• LogD (pH = 7.4): 0.09795357
• Log P: 2.1797106
• Molar Refractivity: 119.8 cm^3
• Polarizability: 36.60609 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -1.07
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 5