1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase ID: 371941
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C(OC)(C)C)CC2)N(C)C
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-19(2,26-5)18(25)24-11-9-13-15(12-24)21-16(22-17(13)23(3)4)14-8-6-7-10-20-14/h6-8,10H,9,11-12H2,1-5H3
• InChIKey: RVMFRRSQXKRSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxy-2-methylpropan-1-one
• Synonyms: 7-(2-methoxy-2-methylpropanoyl)-N,N-dimethyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -2.93
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.378717
• LogD (pH = 7.4): 2.3800936
• Log P: 2.3801112
• Molar Refractivity: 111.6085 cm^3
• Polarizability: 38.645138 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6