N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 827031
• Molecular Formular: C15H21N5S
• Molecular Mass: 303.42574
• Monoisotopic Mass: 303.1517667
• SMILES: c1(nc(sc1C)C)C(Nc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Cc1sc(c(n1)C(Nc1ncnc2c1CCNCC2)C)C
• InChI: InChI=1S/C15H21N5S/c1-9(14-10(2)21-11(3)20-14)19-15-12-4-6-16-7-5-13(12)17-8-18-15/h8-9,16H,4-7H2,1-3H3,(H,17,18,19)
• InChIKey: AGVIAYCMDULWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.477556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.349804
• LogD (pH = 7.4): -0.24549519
• Log P: 1.8361206
• Molar Refractivity: 87.2541 cm^3
• Polarizability: 32.260357 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -1.56
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3