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

• ChemBase ID: 470060
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(nc(nc2c1CCNCC2)CC)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: CCc1nc(NC(c2nccc(c2)C)C2CC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H27N5/c1-3-18-23-16-8-10-21-9-7-15(16)20(24-18)25-19(14-4-5-14)17-12-13(2)6-11-22-17/h6,11-12,14,19,21H,3-5,7-10H2,1-2H3,(H,23,24,25)
• InChIKey: YYRGZYGKXWXUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.424702
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.01382714
• LogD (pH = 7.4): 1.2455496
• Log P: 3.3716462
• Molar Refractivity: 101.8777 cm^3
• Polarizability: 38.38372 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -1.2
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5