N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 850555
• Molecular Formular: C18H29N5
• Molecular Mass: 315.45636
• Monoisotopic Mass: 315.24229595
• SMILES: N1(CC(CNc2c3c(ncn2)CCNCC3)CC1)C1CCCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCC1CCN(C1)C1CCCC1
• InChI: InChI=1S/C18H29N5/c1-2-4-15(3-1)23-10-7-14(12-23)11-20-18-16-5-8-19-9-6-17(16)21-13-22-18/h13-15,19H,1-12H2,(H,20,21,22)
• InChIKey: QRBFRXHZQPDYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.1752706
• LogD (pH = 7.4): -3.2194228
• Log P: 1.4727899
• Molar Refractivity: 95.9469 cm^3
• Polarizability: 36.16842 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -2.11
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4