1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase ID: 443867
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c12c(ncnc1CN(C(=O)CCc1n[nH]c3c1CCCC3)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H26N6O/c1-24(2)19-14-9-10-25(11-17(14)20-12-21-19)18(26)8-7-16-13-5-3-4-6-15(13)22-23-16/h12H,3-11H2,1-2H3,(H,22,23)
• InChIKey: ZMNXWOHXFWGZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• Synonyms: N,N-dimethyl-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6941929
• LogD (pH = 7.4): 1.7149731
• Log P: 1.7152447
• Molar Refractivity: 103.1659 cm^3
• Polarizability: 37.77512 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.48
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4