7-(2-methoxypyridine-3-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 827988
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(nccc1)OC)CC2)N(C)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C21H22N6O2/c1-26(2)19-15-8-12-27(21(28)16-5-4-9-23-20(16)29-3)13-17(15)24-18(25-19)14-6-10-22-11-7-14/h4-7,9-11H,8,12-13H2,1-3H3
• InChIKey: OPRLUIRVDNNJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3274727
• LogD (pH = 7.4): 2.3549228
• Log P: 2.3552835
• Molar Refractivity: 121.6102 cm^3
• Polarizability: 41.58531 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.06
• LOG S: -2.95
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 4