1-(2-methylpropyl)-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane

• ChemBase ID: 745731
• Molecular Formular: C21H30N6
• Molecular Mass: 366.5031
• Monoisotopic Mass: 366.25319499
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N1CCN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCN(CC1)c1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C21H30N6/c1-16(2)15-26-10-3-11-27(13-12-26)21-18-6-9-23-14-19(18)24-20(25-21)17-4-7-22-8-5-17/h4-5,7-8,16,23H,3,6,9-15H2,1-2H3
• InChIKey: VKFFXQUVDZVVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpropyl)-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• Synonyms: 4-(4-isobutyl-1,4-diazepan-1-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0988495
• LogD (pH = 7.4): 0.14177443
• Log P: 2.8323884
• Molar Refractivity: 121.4137 cm^3
• Polarizability: 42.68355 Å^3
• Polar Surface Area: 57.18 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: 1.55
• LOG S: -2.19
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4