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

• ChemBase ID: 583564
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1nc(sc1)CCC)CC2)N(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H21N5O2S/c1-4-5-13-17-12(9-24-13)15(23)21-7-6-10-11(8-21)18-16(20(2)3)19-14(10)22/h9H,4-8H2,1-3H3,(H,18,19,22)
• InChIKey: HZZZAROJBDCQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90771276
• LogD (pH = 7.4): 0.92413265
• Log P: 0.93393064
• Molar Refractivity: 93.3796 cm^3
• Polarizability: 34.42661 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.26
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4