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

• ChemBase ID: 490728
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCC1OCCOC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCC1COCCO1)c1ccncc1
• InChI: InChI=1S/C18H23N5O2/c1-5-19-6-2-13(1)17-22-16-4-8-20-7-3-15(16)18(23-17)21-11-14-12-24-9-10-25-14/h1-2,5-6,14,20H,3-4,7-12H2,(H,21,22,23)
• InChIKey: AZWOSNAPYGNSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.21854
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3951912
• LogD (pH = 7.4): -1.2101822
• Log P: 0.9021393
• Molar Refractivity: 107.0068 cm^3
• Polarizability: 36.924942 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: 0.64
• LOG S: -1.23
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 4