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

• ChemBase ID: 387870
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)NC1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C16H21N7/c1-5-18-16(19-6-1)22-12-3-8-23(9-4-12)15-13-2-7-17-10-14(13)20-11-21-15/h1,5-6,11-12,17H,2-4,7-10H2,(H,18,19,22)
• InChIKey: FZKIHHYBRJZZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167947
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8158082
• LogD (pH = 7.4): -0.09715374
• Log P: 0.46988234
• Molar Refractivity: 91.8249 cm^3
• Polarizability: 33.345707 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.31
• LOG S: -1.51
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 3