{5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}methanol

• ChemBase ID: 838652
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1oc(cc1)CO)CC2)N(C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H21N5O3/c1-24(2)19-15-7-10-25(20(27)17-4-3-14(12-26)28-17)11-16(15)22-18(23-19)13-5-8-21-9-6-13/h3-6,8-9,26H,7,10-12H2,1-2H3
• InChIKey: HYVLSLDBYXLZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}methanol
• Synonyms: (5-{[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640416
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3014119
• LogD (pH = 7.4): 1.3287916
• Log P: 1.3291515
• Molar Refractivity: 116.0747 cm^3
• Polarizability: 39.305473 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.06
• LOG S: -3.33
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4