6-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one

• ChemBase ID: 743540
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CCCCCN)CC2)N(C)C
• Canonical SMILES: NCCCCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-25(2)21-17-12-14-26(19(27)11-7-4-8-13-22)15-18(17)23-20(24-21)16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-15,22H2,1-2H3
• InChIKey: AHDKRNPIUYXFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one
• IUPAC Traditional name: 6-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one
• Synonyms: 7-(6-aminohexanoyl)-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1745313
• LogD (pH = 7.4): 0.39581597
• Log P: 3.0589623
• Molar Refractivity: 120.4929 cm^3
• Polarizability: 42.21537 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.59
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 7