N2-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 748335
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(nc2c(c1NCCNc1cnccc1)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCNc1cccnc1)c1ccco1
• InChI: InChI=1S/C19H22N6O/c1-3-14(13-21-7-1)22-10-11-23-18-15-5-8-20-9-6-16(15)24-19(25-18)17-4-2-12-26-17/h1-4,7,12-13,20,22H,5-6,8-11H2,(H,23,24,25)
• InChIKey: IGSMHVYHPMSNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-[2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.542788
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8976159
• LogD (pH = 7.4): -0.42724055
• Log P: 1.6600225
• Molar Refractivity: 113.8923 cm^3
• Polarizability: 38.354263 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.71
• LOG S: -0.14
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6