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

• ChemBase ID: 595174
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNc1nc(nc2c1CCNCC2)c1ccccn1)C
• InChI: InChI=1S/C19H23N7/c1-13-14(12-26(2)25-13)11-22-18-15-6-9-20-10-7-16(15)23-19(24-18)17-5-3-4-8-21-17/h3-5,8,12,20H,6-7,9-11H2,1-2H3,(H,22,23,24)
• InChIKey: SHDRPLQYJSVVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.905539
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3715038
• LogD (pH = 7.4): -0.1804249
• Log P: 1.909495
• Molar Refractivity: 124.9541 cm^3
• Polarizability: 38.83043 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -1.67
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 4