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

• ChemBase ID: 476860
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(c2c(nc1N)CNCC2)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: Nc1nc(NC[C@H]2CCc3c(O2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C17H21N5O/c18-17-21-14-10-19-8-7-13(14)16(22-17)20-9-12-6-5-11-3-1-2-4-15(11)23-12/h1-4,12,19H,5-10H2,(H3,18,20,21,22)/t12-/m1/s1
• InChIKey: ATYALDLJGCMOLJ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.337309
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5099457
• LogD (pH = 7.4): 1.2180905
• Log P: 1.8348143
• Molar Refractivity: 92.0444 cm^3
• Polarizability: 33.886864 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.13
• LOG S: -2.28
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 3