(3R)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 742487
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O2/c25-19(17-9-14-3-1-2-4-15(14)11-20-17)21-12-16-10-18(23-13-22-16)24-5-7-26-8-6-24/h1-4,10,13,17,20H,5-9,11-12H2,(H,21,25)/t17-/m1/s1
• InChIKey: IOVXQSILMCAOIP-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2976785
• LogD (pH = 7.4): 0.44812632
• Log P: 1.0445918
• Molar Refractivity: 99.7357 cm^3
• Polarizability: 37.809624 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.81
• LOG S: -2.4
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4