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

• ChemBase ID: 319318
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(c2c(ncn1)CCNCC2)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H27N5O/c1-2-8-22(9-3-1)16-11-23-10-15(16)21-17-13-4-6-18-7-5-14(13)19-12-20-17/h12,15-16,18H,1-11H2,(H,19,20,21)/t15-,16-/m0/s1
• InChIKey: MDXIYOZFLYYCLK-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(3R*,4R*)-4-piperidin-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): -4.8018985
• LogD (pH = 7.4): -1.9472934
• Log P: 0.8037374
• Molar Refractivity: 92.5404 cm^3
• Polarizability: 35.018303 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: 1.48
• LOG S: -1.77
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 3