N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 631564
• Molecular Formular: C16H23N5S
• Molecular Mass: 317.45232
• Monoisotopic Mass: 317.16741676
• SMILES: n1c(c(sc1CCCNc1c2c(ncn1)CCNCC2)C)C
• Canonical SMILES: Cc1sc(nc1C)CCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H23N5S/c1-11-12(2)22-15(21-11)4-3-7-18-16-13-5-8-17-9-6-14(13)19-10-20-16/h10,17H,3-9H2,1-2H3,(H,18,19,20)
• InChIKey: PJLOFYHCYJQMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4006525
• LogD (pH = 7.4): -0.29092178
• Log P: 1.7930304
• Molar Refractivity: 92.2146 cm^3
• Polarizability: 34.01851 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -2.45
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5