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

• ChemBase ID: 353192
• Molecular Formular: C18H18ClN5S
• Molecular Mass: 371.88702
• Monoisotopic Mass: 371.09714428
• SMILES: n1c(nc2c(c1NCc1sc(cc1)Cl)CCNCC2)c1cnccc1
• Canonical SMILES: Clc1ccc(s1)CNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C18H18ClN5S/c19-16-4-3-13(25-16)11-22-18-14-5-8-20-9-6-15(14)23-17(24-18)12-2-1-7-21-10-12/h1-4,7,10,20H,5-6,8-9,11H2,(H,22,23,24)
• InChIKey: RZXSSUOAOACILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15904164
• LogD (pH = 7.4): 1.3494866
• Log P: 3.4556913
• Molar Refractivity: 112.6858 cm^3
• Polarizability: 39.07142 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.657978

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -3.42
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4