1-cyclopentanecarbonyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-amine

• ChemBase ID: 606285
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: c1(c2c(ncn1)CCNCC2)NC1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncnc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C19H29N5O/c25-19(14-3-1-2-4-14)24-11-7-15(8-12-24)23-18-16-5-9-20-10-6-17(16)21-13-22-18/h13-15,20H,1-12H2,(H,21,22,23)
• InChIKey: UTWBKWXFLMHUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-amine
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-amine
• Synonyms: N-[1-(cyclopentylcarbonyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.723019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2275274
• LogD (pH = 7.4): -1.1266317
• Log P: 0.9563271
• Molar Refractivity: 100.2879 cm^3
• Polarizability: 37.692936 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.91
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3