7-(furan-2-carbonyl)-2-methyl-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 595842
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1occc1)CC2)NC[C@@H]1OCCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC[C@H]1CCCO1)C(=O)c1ccco1
• InChI: InChI=1S/C19H24N4O3/c1-13-21-16-7-9-23(19(24)17-5-3-11-26-17)8-6-15(16)18(22-13)20-12-14-4-2-10-25-14/h3,5,11,14H,2,4,6-10,12H2,1H3,(H,20,21,22)/t14-/m1/s1
• InChIKey: WBUPSFDPLATULJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(furan-2-carbonyl)-2-methyl-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-(furan-2-carbonyl)-2-methyl-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-(2-furoyl)-2-methyl-N-[(2R)-tetrahydrofuran-2-ylmethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.607569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0641205
• LogD (pH = 7.4): 1.4581668
• Log P: 1.4664901
• Molar Refractivity: 99.4708 cm^3
• Polarizability: 36.588154 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -2.86
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4