N2,N2-dimethyl-N4-[3-methyl-1-(pyridin-3-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 736254
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)NC(c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1cccnc1)Nc1nc(nc2c1CCNCC2)N(C)C)C
• InChI: InChI=1S/C20H30N6/c1-14(2)12-18(15-6-5-9-22-13-15)23-19-16-7-10-21-11-8-17(16)24-20(25-19)26(3)4/h5-6,9,13-14,18,21H,7-8,10-12H2,1-4H3,(H,23,24,25)
• InChIKey: ZQJDJPHISPQNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N4-[3-methyl-1-(pyridin-3-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N4-[3-methyl-1-(pyridin-3-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~4~-(3-methyl-1-pyridin-3-ylbutyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.646048
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.55320823
• LogD (pH = 7.4): 0.83081204
• Log P: 2.9980087
• Molar Refractivity: 108.8871 cm^3
• Polarizability: 40.40512 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -2.32
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6