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

• ChemBase ID: 615622
• Molecular Formular: C16H22N4S
• Molecular Mass: 302.43768
• Monoisotopic Mass: 302.15651772
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1c(ccs1)C
• Canonical SMILES: Cc1nc(NCCc2sccc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H22N4S/c1-11-6-10-21-15(11)5-9-18-16-13-3-7-17-8-4-14(13)19-12(2)20-16/h6,10,17H,3-5,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: SMUHTYRWUQNYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32712376
• LogD (pH = 7.4): 0.9230339
• Log P: 3.0545585
• Molar Refractivity: 89.9979 cm^3
• Polarizability: 33.05043 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -3.0
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4