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

• ChemBase ID: 584414
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(c2c(ncn1)CCNCC2)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-2-8-21(7-1)15-10-22-9-14(15)20-16-12-3-5-17-6-4-13(12)18-11-19-16/h11,14-15,17H,1-10H2,(H,18,19,20)/t14-,15-/m0/s1
• InChIKey: IYXXNZDYTQXHEL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.518555
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.357984
• LogD (pH = 7.4): -2.4918003
• Log P: 0.35916877
• Molar Refractivity: 87.9394 cm^3
• Polarizability: 33.178455 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -1.19
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 3