1-[4-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}amino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 504018
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNc1nc(C)nc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-14-21-18-13-24(15(2)25)9-6-17(18)19(22-14)20-11-16-5-8-23(12-16)7-4-10-26-3/h16H,4-13H2,1-3H3,(H,20,21,22)
• InChIKey: JWNMKIGBBVRHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.147799
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.446837
• LogD (pH = 7.4): -1.8664085
• Log P: 0.21528171
• Molar Refractivity: 104.9335 cm^3
• Polarizability: 39.195503 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.44
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7