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

• ChemBase ID: 747183
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c12c(ncnc1CCN(C(=O)C1(N)CCC1)CC2)NCCN1CCCC1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCc2c(CC1)c(NCCN1CCCC1)ncn2
• InChI: InChI=1S/C19H30N6O/c20-19(6-3-7-19)18(26)25-11-4-15-16(5-12-25)22-14-23-17(15)21-8-13-24-9-1-2-10-24/h14H,1-13,20H2,(H,21,22,23)
• InChIKey: QVWPTPWOUYSQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.207441
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.338229
• LogD (pH = 7.4): -1.9800346
• Log P: 0.28222784
• Molar Refractivity: 104.3021 cm^3
• Polarizability: 39.37208 Å^3
• Polar Surface Area: 87.38 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: 0.65
• LOG S: -2.37
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5