(1s,4s)-4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclohexan-1-ol

• ChemBase ID: 749179
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2)N(C)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-25(2)20-17-9-11-26(21(28)14-5-7-16(27)8-6-14)13-18(17)23-19(24-20)15-4-3-10-22-12-15/h3-4,10,12,14,16,27H,5-9,11,13H2,1-2H3/t14-,16+
• InChIKey: MWROEVNINOADQU-FZNQNYSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclohexan-1-ol
• Synonyms: cis-4-{[4-(dimethylamino)-2-(3-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.03959
• LogD (pH = 7.4): 2.0614069
• Log P: 2.0616918
• Molar Refractivity: 119.1916 cm^3
• Polarizability: 41.52047 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.92
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3