N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 823751
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NCC(c1ncccc1)N(C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCC(c1ccccn1)N(C)C)C
• InChI: InChI=1S/C19H28N6/c1-14-22-16-9-12-25(4)11-8-15(16)19(23-14)21-13-18(24(2)3)17-7-5-6-10-20-17/h5-7,10,18H,8-9,11-13H2,1-4H3,(H,21,22,23)
• InChIKey: IKPFPTFSTJSDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N~2~-(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-N~1~,N~1~-dimethyl-1-pyridin-2-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.565153
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5823505
• LogD (pH = 7.4): 0.7823669
• Log P: 1.8782331
• Molar Refractivity: 103.5814 cm^3
• Polarizability: 38.87738 Å^3
• Polar Surface Area: 57.18 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: 1.65
• LOG S: -0.79
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5