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

• ChemBase ID: 538416
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(NCCc2nc(C)c3c(n2)CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H28N6/c1-13-15-5-3-4-6-17(15)26-19(23-13)9-12-22-20-16-7-10-21-11-8-18(16)24-14(2)25-20/h21H,3-12H2,1-2H3,(H,22,24,25)
• InChIKey: BWPAWCBBMAFCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.78081024
• LogD (pH = 7.4): 0.4734703
• Log P: 2.6050246
• Molar Refractivity: 105.7257 cm^3
• Polarizability: 39.101986 Å^3
• Polar Surface Area: 75.62 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: 2.29
• LOG S: -2.72
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4