N2-cyclopropyl-N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 397884
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1c(nc2c(c1NCc1n[nH]c(c1)COC)CCNCC2)NC1CC1
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C17H25N7O/c1-25-10-13-8-12(23-24-13)9-19-16-14-4-6-18-7-5-15(14)21-17(22-16)20-11-2-3-11/h8,11,18H,2-7,9-10H2,1H3,(H,23,24)(H2,19,20,21,22)
• InChIKey: IKMFXFGWUSCBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-cyclopropyl-N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N2-cyclopropyl-N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~2~-cyclopropyl-N~4~-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.782357
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.9774382
• LogD (pH = 7.4): -1.6123527
• Log P: 0.5567286
• Molar Refractivity: 100.5378 cm^3
• Polarizability: 36.24899 Å^3
• Polar Surface Area: 99.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.08
• LOG S: -1.08
• Polar Surface Area: 99.78 Å^2
• Rotatable Bonds: 7