2-methyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase ID: 594746
• Molecular Formular: C16H21N5S
• Molecular Mass: 315.43644
• Monoisotopic Mass: 315.1517667
• SMILES: c12nc(sc1CCCC2Nc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H21N5S/c1-10-20-15-13(3-2-4-14(15)22-10)21-16-11-5-7-17-8-6-12(11)18-9-19-16/h9,13,17H,2-8H2,1H3,(H,18,19,21)
• InChIKey: QKVCYPHKSREJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.302366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2903194
• LogD (pH = 7.4): -0.18662496
• Log P: 1.8949171
• Molar Refractivity: 89.8989 cm^3
• Polarizability: 33.3753 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -1.97
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 2