N-[(3R,4S)-1-cyclopentanecarbonyl-4-(propan-2-yl)pyrrolidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase ID: 388059
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]([C@H](C1)Nc1ncnc(c1)COC)C(C)C
• Canonical SMILES: COCc1ncnc(c1)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-13(2)16-9-23(19(24)14-6-4-5-7-14)10-17(16)22-18-8-15(11-25-3)20-12-21-18/h8,12-14,16-17H,4-7,9-11H2,1-3H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: MVFXIIMYKHJYON-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclopentanecarbonyl-4-(propan-2-yl)pyrrolidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(3R,4S)-1-cyclopentanecarbonyl-4-isopropylpyrrolidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: N-[(3R*,4S*)-1-(cyclopentylcarbonyl)-4-isopropyl-3-pyrrolidinyl]-6-(methoxymethyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.297955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1327493
• LogD (pH = 7.4): 2.1476123
• Log P: 2.1478055
• Molar Refractivity: 99.2986 cm^3
• Polarizability: 37.74316 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.84
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6