N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 858723
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: n1c(nc2c(c1NCCC1N(CCC1)C)CCNCC2)c1ccncc1
• Canonical SMILES: CN1CCCC1CCNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C20H28N6/c1-26-14-2-3-16(26)6-13-23-20-17-7-11-22-12-8-18(17)24-19(25-20)15-4-9-21-10-5-15/h4-5,9-10,16,22H,2-3,6-8,11-14H2,1H3,(H,23,24,25)
• InChIKey: YVPCQUUWSKVOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9771132
• LogD (pH = 7.4): -2.326167
• Log P: 1.7627931
• Molar Refractivity: 117.3143 cm^3
• Polarizability: 40.76135 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -1.36
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5