4-{4-[methyl(1,3-thiazol-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase ID: 719954
• Molecular Formular: C19H20N6OS
• Molecular Mass: 380.4667
• Monoisotopic Mass: 380.14193029
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)N(Cc1nccs1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)Cc1nccs1
• InChI: InChI=1S/C19H20N6OS/c1-25(11-16-22-8-9-27-16)19-14-6-7-21-10-15(14)23-18(24-19)13-4-2-12(3-5-13)17(20)26/h2-5,8-9,21H,6-7,10-11H2,1H3,(H2,20,26)
• InChIKey: KPCDKQWLFMKATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997639
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.35252228
• LogD (pH = 7.4): 1.4029295
• Log P: 2.1959395
• Molar Refractivity: 117.1373 cm^3
• Polarizability: 40.080658 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -2.96
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5