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

• ChemBase ID: 412835
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: n1n(c2c(c1CNc1nc(nc3c1CCNCC3)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1nc(C)nc3c1CCNCC3)nn2C
• InChI: InChI=1S/C19H24N6/c1-12-4-5-18-15(10-12)17(24-25(18)3)11-21-19-14-6-8-20-9-7-16(14)22-13(2)23-19/h4-5,10,20H,6-9,11H2,1-3H3,(H,21,22,23)
• InChIKey: QNCMFWKVGKXNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.300863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9060512
• LogD (pH = 7.4): 0.33639622
• Log P: 2.4662964
• Molar Refractivity: 112.9515 cm^3
• Polarizability: 38.72803 Å^3
• Polar Surface Area: 67.66 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: 2.31
• LOG S: -2.62
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 3