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

• ChemBase ID: 864172
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccncc1)CCc1ccccn1
• InChI: InChI=1S/C20H22N6/c1-26(13-8-16-4-2-3-9-23-16)20-17-7-12-22-14-18(17)24-19(25-20)15-5-10-21-11-6-15/h2-6,9-11,22H,7-8,12-14H2,1H3
• InChIKey: SFRRJGUDWYEYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-methyl-2-pyridin-4-yl-N-(2-pyridin-2-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.25046375
• LogD (pH = 7.4): 1.7513114
• Log P: 2.550062
• Molar Refractivity: 113.3869 cm^3
• Polarizability: 39.44929 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -0.23
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5