[(3R,4R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 626074
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)nc(nc2c1CCC2)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1nc(N)nc2c1CCC2
• InChI: InChI=1S/C19H31N5O/c20-19-21-17-7-5-6-16(17)18(22-19)24-11-14(15(12-24)13-25)10-23-8-3-1-2-4-9-23/h14-15,25H,1-13H2,(H2,20,21,22)/t14-,15-/m1/s1
• InChIKey: VCFKTTFORFJJHN-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(1-azepanylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2487094
• LogD (pH = 7.4): -0.909036
• Log P: 1.8328791
• Molar Refractivity: 103.182 cm^3
• Polarizability: 38.242146 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -2.44
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4