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

• ChemBase ID: 580740
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCCc2sc(nn2)N)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCCc1nnc(s1)N)C1CC1
• InChI: InChI=1S/C16H21N7OS/c17-16-22-21-13(25-16)2-1-6-18-14-11-5-7-23(15(24)10-3-4-10)8-12(11)19-9-20-14/h9-10H,1-8H2,(H2,17,22)(H,18,19,20)
• InChIKey: GQPNUGJUQHFMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043936
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.11617929
• LogD (pH = 7.4): 0.13979277
• Log P: 0.14010248
• Molar Refractivity: 99.129 cm^3
• Polarizability: 35.48607 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.26
• LOG S: -3.35
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 6