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

• ChemBase ID: 777199
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1nc(nc2c1CCNCC2)c1cccnc1)C
• InChI: InChI=1S/C21H27N7/c1-3-5-16-12-17(27-26-16)14-28(2)21-18-7-10-22-11-8-19(18)24-20(25-21)15-6-4-9-23-13-15/h4,6,9,12-13,22H,3,5,7-8,10-11,14H2,1-2H3,(H,26,27)
• InChIKey: NFUPDVZBQDYWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400536
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13391694
• LogD (pH = 7.4): 1.0595328
• Log P: 3.1609423
• Molar Refractivity: 123.5059 cm^3
• Polarizability: 42.592476 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -2.97
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6