4-(4-{[(1R,2S)-2-phenylcyclopropyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase ID: 619794
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(N[C@@H]2C[C@H]2c2ccccc2)c2c(n1)CNCC2
• InChI: InChI=1S/C23H23N5O/c24-21(29)15-6-8-16(9-7-15)22-27-20-13-25-11-10-17(20)23(28-22)26-19-12-18(19)14-4-2-1-3-5-14/h1-9,18-19,25H,10-13H2,(H2,24,29)(H,26,27,28)/t18-,19+/m0/s1
• InChIKey: BSOKIMSTTYOIRT-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997932
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.49414152
• LogD (pH = 7.4): 2.2495117
• Log P: 3.0475776
• Molar Refractivity: 125.5323 cm^3
• Polarizability: 43.341064 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.65
• LOG S: -3.42
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5