N-(adamantan-1-yl)-2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase ID: 356915
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)NC13CC4CC(C3)CC(C1)C4)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N5O2/c1-24(2)18-21-16-11-25(4-3-15(16)17(26)22-18)19(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h12-14H,3-11H2,1-2H3,(H,23,27)(H,21,22,26)
• InChIKey: OEMLADLHCIRWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• Synonyms: N-1-adamantyl-2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7248173
• LogD (pH = 7.4): 0.7387224
• Log P: 0.7484808
• Molar Refractivity: 103.3943 cm^3
• Polarizability: 39.12586 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -4.08
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2