7-(2-chloro-3-methylbenzoyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 682610
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: c12c(nc(nc1CN(C(=O)c1c(c(ccc1)C)Cl)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cccc(c1Cl)C
• InChI: InChI=1S/C18H21ClN4O/c1-11-6-5-7-14(16(11)19)18(24)23-9-8-13-15(10-23)20-12(2)21-17(13)22(3)4/h5-7H,8-10H2,1-4H3
• InChIKey: ZAVKGVPHGVTRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-chloro-3-methylbenzoyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(2-chloro-3-methylbenzoyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-(2-chloro-3-methylbenzoyl)-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4190443
• LogD (pH = 7.4): 3.6101048
• Log P: 3.613182
• Molar Refractivity: 98.2066 cm^3
• Polarizability: 35.99925 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -3.88
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2