1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 764396
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H23N5/c19-14-7-10-23(11-8-14)18-15-6-9-20-12-16(15)21-17(22-18)13-4-2-1-3-5-13/h1-5,14,20H,6-12,19H2
• InChIKey: YBBXJYWTGVJJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: 1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5676353
• LogD (pH = 7.4): -1.148924
• Log P: 2.176171
• Molar Refractivity: 104.2927 cm^3
• Polarizability: 36.218914 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -1.0
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2