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

• ChemBase ID: 714309
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C20H28N6O/c1-27-11-10-26-9-6-15(14-26)12-23-19-16-5-8-21-13-18(16)24-20(25-19)17-4-2-3-7-22-17/h2-4,7,15,21H,5-6,8-14H2,1H3,(H,23,24,25)
• InChIKey: WKBCKAVUJMJGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.448261
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.3208957
• LogD (pH = 7.4): -0.89203924
• Log P: 1.4178791
• Molar Refractivity: 118.76 cm^3
• Polarizability: 41.526825 Å^3
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.19
• LOG S: -0.72
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 7