N-(1,4-dioxan-2-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 428106
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCC1OCCOC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCC1COCCO1)c1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-2-6-20-16(3-1)18-22-15-5-8-19-7-4-14(15)17(23-18)21-11-13-12-24-9-10-25-13/h1-3,6,13,19H,4-5,7-12H2,(H,21,22,23)
• InChIKey: YASJKPXNCTVKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.973053
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9911709
• LogD (pH = 7.4): -0.8012379
• Log P: 1.2892524
• Molar Refractivity: 106.6348 cm^3
• Polarizability: 36.933292 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.85
• LOG S: -1.41
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 4