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

• ChemBase ID: 382075
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccncc1)Cc1n[nH]cc1
• InChI: InChI=1S/C17H19N7/c1-24(11-13-4-9-20-23-13)17-14-5-8-19-10-15(14)21-16(22-17)12-2-6-18-7-3-12/h2-4,6-7,9,19H,5,8,10-11H2,1H3,(H,20,23)
• InChIKey: RFMOEFHSOGRSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186021
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.65084916
• LogD (pH = 7.4): 1.1071433
• Log P: 1.9001888
• Molar Refractivity: 104.5318 cm^3
• Polarizability: 35.376095 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -2.14
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4