3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase ID: 723916
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCc3c(C1)nc(nc3N(C)C)C)c(n2C)C
• InChI: InChI=1S/C21H25N5O2/c1-12-19(16-10-14(27)6-7-18(16)25(12)5)21(28)26-9-8-15-17(11-26)22-13(2)23-20(15)24(3)4/h6-7,10,27H,8-9,11H2,1-5H3
• InChIKey: DNSZECVUFGEJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC Traditional name: 3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dimethylindol-5-ol
• Synonyms: 3-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499622
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.586733
• LogD (pH = 7.4): 2.7745433
• Log P: 2.781047
• Molar Refractivity: 111.4744 cm^3
• Polarizability: 41.673073 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.25
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 2