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

• ChemBase ID: 740854
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(c2c(CN(C(=O)C3CC3)CC2)ncn1)N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)c1ncnc2c1CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C17H25N5O2/c18-5-3-13-9-21(7-8-24-13)16-14-4-6-22(17(23)12-1-2-12)10-15(14)19-11-20-16/h11-13H,1-10,18H2
• InChIKey: CNWLNZQBAWZXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholin-2-yl)ethanamine
• Synonyms: (2-{4-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholin-2-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.113019
• LogD (pH = 7.4): -2.6279793
• Log P: -0.07407288
• Molar Refractivity: 92.0248 cm^3
• Polarizability: 34.874176 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -1.15
• LOG S: -1.95