[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase ID: 391382
• Molecular Formular: C19H29N5OS
• Molecular Mass: 375.53146
• Monoisotopic Mass: 375.20928157
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)c2c(nc(n1)C)scc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C19H29N5OS/c1-14-20-18(17-4-9-26-19(17)21-14)24-11-15(16(12-24)13-25)10-23-6-3-5-22(2)7-8-23/h4,9,15-16,25H,3,5-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: SIMRMOJAZQWCAC-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.282171
• LogD (pH = 7.4): -0.5934804
• Log P: 1.6042664
• Molar Refractivity: 108.1678 cm^3
• Polarizability: 41.269028 Å^3
• Polar Surface Area: 55.73 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: 0.62
• LOG S: -1.46
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4