2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 650910
• Molecular Formular: C18H19N5S
• Molecular Mass: 337.44196
• Monoisotopic Mass: 337.13611663
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCc1cscc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCc2cscc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H19N5S/c1-6-19-7-2-14(1)17-22-16-4-9-20-8-3-15(16)18(23-17)21-11-13-5-10-24-12-13/h1-2,5-7,10,12,20H,3-4,8-9,11H2,(H,21,22,23)
• InChIKey: BJLSUWCQWLUJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-pyridin-4-yl-N-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.31093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.58047074
• LogD (pH = 7.4): 0.6046712
• Log P: 2.716428
• Molar Refractivity: 108.937 cm^3
• Polarizability: 37.140656 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -2.52
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4