1-(2-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 352990
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nc(N2CCC(CC2)O)ccn1)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H27N5O/c1-13-10-16(20-18(11-13)14(2)15(3)24-20)12-23-21-22-7-4-19(25-21)26-8-5-17(27)6-9-26/h4,7,10-11,17,24,27H,5-6,8-9,12H2,1-3H3,(H,22,23,25)
• InChIKey: VXMRVSBPCROHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-(2-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599085
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0420346
• LogD (pH = 7.4): 3.1115773
• Log P: 3.2714999
• Molar Refractivity: 112.2597 cm^3
• Polarizability: 41.843315 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.53
• LOG S: -4.03
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 4