4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}phenol

• ChemBase ID: 562701
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H25N5O2/c1-21-20-22-17-8-11-24(12-14-4-6-15(26)7-5-14)13-16(17)18(23-20)19(27)25-9-2-3-10-25/h4-7,26H,2-3,8-13H2,1H3,(H,21,22,23)
• InChIKey: YRGKBKHWEFUDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}phenol
• IUPAC Traditional name: 4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}phenol
• Synonyms: 4-{[2-(methylamino)-4-(1-pyrrolidinylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.489867
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5978079
• LogD (pH = 7.4): 1.6564794
• Log P: 1.7229563
• Molar Refractivity: 106.7709 cm^3
• Polarizability: 39.283043 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.11
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4