N,N-dimethyl-1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 485494
• Molecular Formular: C23H29N5OS
• Molecular Mass: 423.57426
• Monoisotopic Mass: 423.20928157
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C23H29N5OS/c1-16-19-21(24-12-7-10-17-8-5-4-6-9-17)25-15-26-22(19)30-20(16)23(29)28-13-11-18(14-28)27(2)3/h4-6,8-9,15,18H,7,10-14H2,1-3H3,(H,24,25,26)
• InChIKey: MMCBKGIYEGWPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: N,N-dimethyl-1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-amine
• Synonyms: 6-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-5-methyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.275938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6311214
• LogD (pH = 7.4): 2.3029864
• Log P: 3.7288606
• Molar Refractivity: 124.7737 cm^3
• Polarizability: 46.691162 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.95
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6