N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 716054
• Molecular Formular: C17H19N7S
• Molecular Mass: 353.44466
• Monoisotopic Mass: 353.14226464
• SMILES: n1c(nc2c(c1NCc1nnc(s1)CC)CCNC2)c1cnccc1
• Canonical SMILES: CCc1nnc(s1)CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H19N7S/c1-2-14-23-24-15(25-14)10-20-17-12-5-7-19-9-13(12)21-16(22-17)11-4-3-6-18-8-11/h3-4,6,8,19H,2,5,7,9-10H2,1H3,(H,20,21,22)
• InChIKey: WARIWFSSXAKFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.111586
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2150116
• LogD (pH = 7.4): 0.54843205
• Log P: 1.3405037
• Molar Refractivity: 110.8576 cm^3
• Polarizability: 37.253735 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.15
• LOG S: -1.95
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5