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

• ChemBase ID: 498539
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H28N6/c1-12-15(13(2)23-22-12)6-5-11-24(4)18-16-7-9-19-10-8-17(16)20-14(3)21-18/h19H,5-11H2,1-4H3,(H,22,23)
• InChIKey: YYCPKDPHEGIXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.2208 cm^3
• Polarizability: 36.659874 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.41032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9956556
• LogD (pH = 7.4): 0.24725232
• Log P: 2.3740778

供应商提供(Chembridge)

• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -2.07