1-(2-{methyl[(5-methyl-1H-indol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 510118
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1c(N(Cc2c3c([nH]c2)ccc(c3)C)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1c[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H23N5O/c1-13-3-4-17-16(9-13)14(10-21-17)11-23(2)19-20-7-5-18(22-19)24-8-6-15(25)12-24/h3-5,7,9-10,15,21,25H,6,8,11-12H2,1-2H3
• InChIKey: LIPHQCZHCKXHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{methyl[(5-methyl-1H-indol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{methyl[(5-methyl-1H-indol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-(2-{methyl[(5-methyl-1H-indol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.812909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9892718
• LogD (pH = 7.4): 3.0219615
• Log P: 3.1338232
• Molar Refractivity: 101.4382 cm^3
• Polarizability: 38.314335 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.17
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4