N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 548555
• Molecular Formular: C17H23N5S
• Molecular Mass: 329.46302
• Monoisotopic Mass: 329.16741676
• SMILES: n1c(sc2c1CCCC2)C(Nc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H23N5S/c1-11(17-22-14-4-2-3-5-15(14)23-17)21-16-12-6-8-18-9-7-13(12)19-10-20-16/h10-11,18H,2-9H2,1H3,(H,19,20,21)
• InChIKey: NFIFRKVKZGZGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.962008
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6652908
• LogD (pH = 7.4): 0.4361113
• Log P: 2.5174992
• Molar Refractivity: 94.6028 cm^3
• Polarizability: 35.213543 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: 2.75
• LOG S: -2.94
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3