1-(4-{[4-(methylamino)butyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 820081
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c(nc2c(c1NCCCCNC)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CNCCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H26N6O/c1-14(26)25-12-8-15-17(13-25)23-19(16-7-3-4-10-21-16)24-18(15)22-11-6-5-9-20-2/h3-4,7,10,20H,5-6,8-9,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: OLBRTUPTSDVTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(methylamino)butyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(methylamino)butyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: N-(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N'-methylbutane-1,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.354671
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0496244
• LogD (pH = 7.4): -1.6286138
• Log P: 1.3119625
• Molar Refractivity: 113.9475 cm^3
• Polarizability: 39.47793 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.16
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7