2-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 451099
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: c1(nc(nc2c1CCNC2)C)NCC1(CC1)Cn1nccc1
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2cccn2)c2c(n1)CNCC2
• InChI: InChI=1S/C16H22N6/c1-12-20-14-9-17-7-3-13(14)15(21-12)18-10-16(4-5-16)11-22-8-2-6-19-22/h2,6,8,17H,3-5,7,9-11H2,1H3,(H,18,20,21)
• InChIKey: DGAUJWCYNLRRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.132407
• LogD (pH = 7.4): 0.605423
• Log P: 1.2091069
• Molar Refractivity: 98.7043 cm^3
• Polarizability: 32.483562 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -0.81
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5