2-methyl-7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 332711
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1sc(nc1)CN1CCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H21N5O2S/c1-11-19-13-9-22(7-4-12(13)16(23)20-11)17(24)14-8-18-15(25-14)10-21-5-2-3-6-21/h8H,2-7,9-10H2,1H3,(H,19,20,23)
• InChIKey: QFJZTCYWQLGDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-methyl-7-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.223006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4821392
• LogD (pH = 7.4): -0.48912957
• Log P: -0.4304954
• Molar Refractivity: 96.4097 cm^3
• Polarizability: 35.99898 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -3.1
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3