N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 603867
• Molecular Formular: C19H32N6
• Molecular Mass: 344.49758
• Monoisotopic Mass: 344.26884505
• SMILES: c12c(ncnc1CCNCC2)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H32N6/c1-24-10-12-25(13-11-24)19(6-2-3-7-19)14-21-18-16-4-8-20-9-5-17(16)22-15-23-18/h15,20H,2-14H2,1H3,(H,21,22,23)
• InChIKey: SPVITUUQWRFAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.45971
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9257736
• LogD (pH = 7.4): -2.0888443
• Log P: 1.1779277
• Molar Refractivity: 104.3364 cm^3
• Polarizability: 39.537445 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -1.19
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 4