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

• ChemBase ID: 355826
• Molecular Formular: C16H23ClN6O
• Molecular Mass: 350.84642
• Monoisotopic Mass: 350.16218707
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCn1ncc(c1)Cl
• Canonical SMILES: CCOCc1nc(NCCn2ncc(c2)Cl)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H23ClN6O/c1-2-24-11-15-21-14-4-6-18-5-3-13(14)16(22-15)19-7-8-23-10-12(17)9-20-23/h9-10,18H,2-8,11H2,1H3,(H,19,21,22)
• InChIKey: VKHIZSAEZPJMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.75302
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8125643
• LogD (pH = 7.4): -0.6131176
• Log P: 1.4653705
• Molar Refractivity: 107.588 cm^3
• Polarizability: 35.84004 Å^3
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -2.19
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 7