N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 855130
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C20H25N7/c1-3-4-15-11-16(26-25-15)13-27(2)20-17-7-10-22-12-18(17)23-19(24-20)14-5-8-21-9-6-14/h5-6,8-9,11,22H,3-4,7,10,12-13H2,1-2H3,(H,25,26)
• InChIKey: ZAQGHPBHJISVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.41905284
• LogD (pH = 7.4): 2.1771157
• Log P: 2.970162
• Molar Refractivity: 118.8065 cm^3
• Polarizability: 40.82436 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.86
• LOG S: -2.43
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6