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

• ChemBase ID: 473184
• Molecular Formular: C16H26N4S
• Molecular Mass: 306.46944
• Monoisotopic Mass: 306.18781785
• SMILES: c1(c2c(nc(n1)CC1CC1)CCNCC2)N(CCSC)C
• Canonical SMILES: CSCCN(c1nc(CC2CC2)nc2c1CCNCC2)C
• InChI: InChI=1S/C16H26N4S/c1-20(9-10-21-2)16-13-5-7-17-8-6-14(13)18-15(19-16)11-12-3-4-12/h12,17H,3-11H2,1-2H3
• InChIKey: VUTJRJBLOOWOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38933223
• LogD (pH = 7.4): 0.81998736
• Log P: 2.9417589
• Molar Refractivity: 91.9238 cm^3
• Polarizability: 34.66783 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -2.08
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6