(2R)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one

• ChemBase ID: 466770
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@H](N)C(C)C)CC2)N(C)C
• Canonical SMILES: CC([C@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)N)C
• InChI: InChI=1S/C19H26N6O/c1-12(2)16(20)19(26)25-10-7-14-15(11-25)22-17(23-18(14)24(3)4)13-5-8-21-9-6-13/h5-6,8-9,12,16H,7,10-11,20H2,1-4H3/t16-/m1/s1
• InChIKey: ITBVOCMVLZILOH-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one
• Synonyms: 7-[(2R)-2-amino-3-methylbutanoyl]-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: 1
• LogD (pH = 5.5): -0.9065687
• LogD (pH = 7.4): 0.78183854
• Log P: 1.9182423
• Molar Refractivity: 113.1691 cm^3
• Polarizability: 39.46923 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.72
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4