N4-[(3-methyl-1-benzofuran-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 775760
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: Nc1nc(NCc2oc3c(c2C)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21N5O/c1-11-12-4-2-3-5-15(12)24-16(11)10-21-17-13-6-8-20-9-7-14(13)22-18(19)23-17/h2-5,20H,6-10H2,1H3,(H3,19,21,22,23)
• InChIKey: UNYONBCALOIIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(3-methyl-1-benzofuran-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[(3-methyl-1-benzofuran-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[(3-methyl-1-benzofuran-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.486694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.467283
• LogD (pH = 7.4): 0.023444481
• Log P: 2.2005723
• Molar Refractivity: 96.9832 cm^3
• Polarizability: 36.396572 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.69
• LOG S: -2.85
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 3