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

• ChemBase ID: 686967
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: n1c(N2CC(n3nc(cc3C)C)C2)c2c(nc1N(C)C)CCNCC2
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C18H27N7/c1-12-9-13(2)25(22-12)14-10-24(11-14)17-15-5-7-19-8-6-16(15)20-18(21-17)23(3)4/h9,14,19H,5-8,10-11H2,1-4H3
• InChIKey: UCSKTNQFAODNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5397336
• LogD (pH = 7.4): -0.25645402
• Log P: 1.9045433
• Molar Refractivity: 113.0086 cm^3
• Polarizability: 37.148865 Å^3
• Polar Surface Area: 62.11 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: 1.46
• LOG S: -1.93
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3