(3S,4S)-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-methoxy-1-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 380059
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1ncnc2c1c(C)cc(n2)C)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-10(2)22-7-13(14(8-22)23-5)21-17-15-11(3)6-12(4)20-16(15)18-9-19-17/h6,9-10,13-14H,7-8H2,1-5H3,(H,18,19,20,21)/t13-,14-/m0/s1
• InChIKey: MSBVSADKDCMDBU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-methoxy-1-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4S)-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-isopropyl-4-methoxypyrrolidin-3-amine
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.895809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0124395
• LogD (pH = 7.4): 0.7208738
• Log P: 1.9374831
• Molar Refractivity: 93.9578 cm^3
• Polarizability: 35.37088 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -1.56
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4