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

• ChemBase ID: 698630
• Molecular Formular: C18H25N5S
• Molecular Mass: 343.4896
• Monoisotopic Mass: 343.18306683
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H25N5S/c1-12-20-14-8-10-19-9-7-13(14)18(21-12)23(2)11-17-22-15-5-3-4-6-16(15)24-17/h19H,3-11H2,1-2H3
• InChIKey: VFYGXBAJYDQHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.118074454
• LogD (pH = 7.4): 1.1137335
• Log P: 3.2386138
• Molar Refractivity: 98.9681 cm^3
• Polarizability: 36.975796 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.02
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3