7-cyclopropanecarbonyl-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 745868
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C1CC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)C1CC1
• InChI: InChI=1S/C18H21N5O/c1-22(2)17-14-7-9-23(18(24)12-5-6-12)11-15(14)20-16(21-17)13-4-3-8-19-10-13/h3-4,8,10,12H,5-7,9,11H2,1-2H3
• InChIKey: NYNPHOBCMOUUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopropanecarbonyl-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-cyclopropanecarbonyl-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-(cyclopropylcarbonyl)-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1222222
• LogD (pH = 7.4): 2.1440423
• Log P: 2.1443272
• Molar Refractivity: 103.7191 cm^3
• Polarizability: 35.37351 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.11
• LOG S: -2.51
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3