1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(propan-2-yloxy)propan-1-one

• ChemBase ID: 613033
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)C(OC(C)C)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C(OC(C)C)C
• InChI: InChI=1S/C19H29N5O3/c1-12(2)27-13(3)17(25)24-10-7-15-14(11-24)16(22-19(20-4)21-15)18(26)23-8-5-6-9-23/h12-13H,5-11H2,1-4H3,(H,20,21,22)
• InChIKey: PHHJLVXIMJTMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(propan-2-yloxy)propan-1-one
• IUPAC Traditional name: 2-isopropoxy-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• Synonyms: 6-(2-isopropoxypropanoyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.846166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6969482
• LogD (pH = 7.4): 0.69696826
• Log P: 0.69696856
• Molar Refractivity: 104.5633 cm^3
• Polarizability: 38.79129 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -2.73
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5