7-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 537411
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-15-9-13(27-4)5-6-16(15)23-18(12)20(26)25-8-7-14-17(10-25)21-11-22-19(14)24(2)3/h5-6,9,11,23H,7-8,10H2,1-4H3
• InChIKey: CGIYIPRSTXZPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2497344
• LogD (pH = 7.4): 2.270307
• Log P: 2.270576
• Molar Refractivity: 106.2046 cm^3
• Polarizability: 40.062584 Å^3
• Polar Surface Area: 74.35 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: 0.62
• LOG S: -2.39
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 3