N2,N2-dimethyl-N4-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 410137
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)NC(c1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)Nc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C20H27N7/c1-5-14(19-23-15-7-6-12(2)10-16(15)24-19)22-18-13-8-9-21-11-17(13)25-20(26-18)27(3)4/h6-7,10,14,21H,5,8-9,11H2,1-4H3,(H,23,24)(H,22,25,26)
• InChIKey: WYQRYYDXAIAUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N4-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N4-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~4~-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.667793
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7017681
• LogD (pH = 7.4): 2.6632328
• Log P: 3.272116
• Molar Refractivity: 110.5488 cm^3
• Polarizability: 41.943085 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.46
• LOG S: -3.81
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 5