N4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 676718
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1c(nc2c(c1NC[C@@H]1Oc3c(CC1)cccc3)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NC[C@H]2CCc3c(O2)cccc3)c2c(n1)CNCC2)C
• InChI: InChI=1S/C19H25N5O/c1-24(2)19-22-16-12-20-10-9-15(16)18(23-19)21-11-14-8-7-13-5-3-4-6-17(13)25-14/h3-6,14,20H,7-12H2,1-2H3,(H,21,22,23)/t14-/m1/s1
• InChIKey: YCTKJVLYNJPKKJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.301558
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.44003004
• LogD (pH = 7.4): 2.1648455
• Log P: 2.771784
• Molar Refractivity: 101.7726 cm^3
• Polarizability: 37.56824 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.42
• LOG S: -3.59
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 4