4-{4-[(3-hydroxypropyl)(methyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase ID: 597289
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)N(CCCO)C
• Canonical SMILES: OCCCN(c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C18H23N5O2/c1-23(9-2-10-24)18-14-7-8-20-11-15(14)21-17(22-18)13-5-3-12(4-6-13)16(19)25/h3-6,20,24H,2,7-11H2,1H3,(H2,19,25)
• InChIKey: IVWWKWAZZMYADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-hydroxypropyl)(methyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC Traditional name: 4-{4-[(3-hydroxypropyl)(methyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• Synonyms: 4-{4-[(3-hydroxypropyl)(methyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.992718
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4493277
• LogD (pH = 7.4): 0.30597934
• Log P: 1.1006476
• Molar Refractivity: 109.147 cm^3
• Polarizability: 37.008137 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.04
• LOG S: -2.96
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6