5-[phenyl({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino})methyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 515052
• Molecular Formular: C18H19N7S
• Molecular Mass: 365.45536
• Monoisotopic Mass: 365.14226464
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)NC(c1sc(nn1)N)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)Nc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C18H19N7S/c1-11(2)13-10-15(25-14(21-13)8-9-20-25)22-16(12-6-4-3-5-7-12)17-23-24-18(19)26-17/h3-11,16,22H,1-2H3,(H2,19,24)
• InChIKey: QCFPHADOVBPWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[phenyl({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino})methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)(phenyl)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107632
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.954326
• LogD (pH = 7.4): 2.9543724
• Log P: 2.9543731
• Molar Refractivity: 114.816 cm^3
• Polarizability: 38.0536 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -4.49
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 5