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

• ChemBase ID: 481376
• Molecular Formular: C20H19ClN6O
• Molecular Mass: 394.85746
• Monoisotopic Mass: 394.13088694
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1ncc(cc1)Cl)CC2)N(C)C
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H19ClN6O/c1-26(2)19-15-7-10-27(20(28)16-4-3-14(21)11-23-16)12-17(15)24-18(25-19)13-5-8-22-9-6-13/h3-6,8-9,11H,7,10,12H2,1-2H3
• InChIKey: YUFLRHGTUMWEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8485568
• LogD (pH = 7.4): 2.8759341
• Log P: 2.8762937
• Molar Refractivity: 119.2663 cm^3
• Polarizability: 40.95886 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.4
• LOG S: -3.27
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3