7-[2-(1H-imidazol-2-yl)benzoyl]-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 577532
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c12c(nc(nc1CN(C(=O)c1c(c3ncc[nH]3)cccc1)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H22N6O/c1-13-23-17-12-26(11-8-16(17)19(24-13)25(2)3)20(27)15-7-5-4-6-14(15)18-21-9-10-22-18/h4-7,9-10H,8,11-12H2,1-3H3,(H,21,22)
• InChIKey: JQFCUKYZOCOANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1H-imidazol-2-yl)benzoyl]-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-[2-(1H-imidazol-2-yl)benzoyl]-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-[2-(1H-imidazol-2-yl)benzoyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6611071
• LogD (pH = 7.4): 2.422207
• Log P: 2.4446037
• Molar Refractivity: 116.417 cm^3
• Polarizability: 39.421482 Å^3
• Polar Surface Area: 78.01 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: 0.08
• LOG S: -3.22
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3