N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 575215
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: n1c(nc2c(c1NCCc1ncnn1C)CCNCC2)c1cnccc1
• Canonical SMILES: Cn1ncnc1CCNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C18H22N8/c1-26-16(22-12-23-26)6-10-21-18-14-4-8-19-9-5-15(14)24-17(25-18)13-3-2-7-20-11-13/h2-3,7,11-12,19H,4-6,8-10H2,1H3,(H,21,24,25)
• InChIKey: UVKIDNOEWGFDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.345296
• LogD (pH = 7.4): -1.1546867
• Log P: 0.9527995
• Molar Refractivity: 123.9351 cm^3
• Polarizability: 37.946896 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.62
• LOG S: -1.53
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 5