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

• ChemBase ID: 840208
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(Cc1ncncc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccn1)Cc1ccncn1
• InChI: InChI=1S/C19H21N7/c1-26(12-14-5-9-21-13-23-14)19-15-6-10-20-11-7-16(15)24-18(25-19)17-4-2-3-8-22-17/h2-5,8-9,13,20H,6-7,10-12H2,1H3
• InChIKey: PORGFJZMCPFMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.122007
• LogD (pH = 7.4): 0.07223668
• Log P: 2.1572149
• Molar Refractivity: 111.8361 cm^3
• Polarizability: 38.553432 Å^3
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.27
• LOG S: -2.27
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 4