2-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 628584
• Molecular Formular: C18H21N7S
• Molecular Mass: 367.47124
• Monoisotopic Mass: 367.15791471
• SMILES: c1(nc(cs1)CCNc1nc(nc2c1CCNCC2)C)c1nccnc1
• Canonical SMILES: Cc1nc(NCCc2csc(n2)c2cnccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21N7S/c1-12-23-15-4-6-19-5-3-14(15)17(24-12)22-7-2-13-11-26-18(25-13)16-10-20-8-9-21-16/h8-11,19H,2-7H2,1H3,(H,22,23,24)
• InChIKey: KBWYFSMPXVKSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1072607
• LogD (pH = 7.4): -0.85717434
• Log P: 1.2743428
• Molar Refractivity: 113.0028 cm^3
• Polarizability: 38.926662 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.23
• LOG S: -1.93
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5