N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 512126
• Molecular Formular: C21H30N6
• Molecular Mass: 366.5031
• Monoisotopic Mass: 366.25319499
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNc1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C21H30N6/c1-27(2)21(9-4-3-5-10-21)15-24-20-17-8-13-23-14-18(17)25-19(26-20)16-6-11-22-12-7-16/h6-7,11-12,23H,3-5,8-10,13-15H2,1-2H3,(H,24,25,26)
• InChIKey: RKKCIPRFUITBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.6114
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.525564
• LogD (pH = 7.4): -0.56497735
• Log P: 2.5648315
• Molar Refractivity: 121.4421 cm^3
• Polarizability: 42.684006 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -1.97
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5