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

• ChemBase ID: 518250
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c(nc2c(c1NCC(COC)(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: COCC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(26)25-9-7-16-17(11-25)23-18(15-6-5-8-21-10-15)24-19(16)22-12-20(2,3)13-27-4/h5-6,8,10H,7,9,11-13H2,1-4H3,(H,22,23,24)
• InChIKey: XOFDOUFGBCAPJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.54026
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7296891
• LogD (pH = 7.4): 1.753317
• Log P: 1.7536262
• Molar Refractivity: 116.7533 cm^3
• Polarizability: 40.479233 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.53
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6