5-[3-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)propyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 677868
• Molecular Formular: C18H21N7S
• Molecular Mass: 367.47124
• Monoisotopic Mass: 367.15791471
• SMILES: n1c(nc2c(c1NCCCc1sc(nn1)N)CCNC2)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)CCCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H21N7S/c19-18-25-24-15(26-18)7-4-9-21-17-13-8-10-20-11-14(13)22-16(23-17)12-5-2-1-3-6-12/h1-3,5-6,20H,4,7-11H2,(H2,19,25)(H,21,22,23)
• InChIKey: MFQAOQQPQNQPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)propyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[3-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)propyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043936
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.4673752
• LogD (pH = 7.4): 1.2881364
• Log P: 2.0894828
• Molar Refractivity: 117.575 cm^3
• Polarizability: 39.2729 Å^3
• Polar Surface Area: 101.64 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: 0.83
• LOG S: -1.58
• Polar Surface Area: 101.64 Å^2
• Rotatable Bonds: 6