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

• ChemBase ID: 765099
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1c(c2c(nc1c1ccncc1)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)c1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-25(2)20-17-9-12-26(21(28)15-3-5-16(27)6-4-15)13-18(17)23-19(24-20)14-7-10-22-11-8-14/h7-8,10-11,15-16,27H,3-6,9,12-13H2,1-2H3/t15-,16+
• InChIKey: ZNUHVCHSUFASFR-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[4-(dimethylamino)-2-(pyridin-4-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-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclohexan-1-ol
• Synonyms: cis-4-{[4-(dimethylamino)-2-(4-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): 2.033914
• LogD (pH = 7.4): 2.0613315
• Log P: 2.0616918
• Molar Refractivity: 119.1916 cm^3
• Polarizability: 41.518753 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: 0.91
• LOG S: -2.76
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3