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

• ChemBase ID: 500154
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c(nc2c(c1NCc1c([nH]nc1C)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1[nH]nc(c1CNc1nc(nc2c1CCNCC2)c1ccco1)C
• InChI: InChI=1S/C18H22N6O/c1-11-14(12(2)24-23-11)10-20-17-13-5-7-19-8-6-15(13)21-18(22-17)16-4-3-9-25-16/h3-4,9,19H,5-8,10H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: CUXFOUKIMBFYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.14828806
• Log P: 1.9326831
• Molar Refractivity: 109.8076 cm^3
• Polarizability: 36.60141 Å^3
• Polar Surface Area: 91.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.0455885
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3482112

供应商提供(Chembridge)

• Log P: 0.62
• LOG S: -1.19
• Polar Surface Area: 91.66 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3