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

• ChemBase ID: 355721
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: c1(c2c(nc(n1)CC1CC1)CCNCC2)N(Cc1nccnc1)C
• Canonical SMILES: CN(c1nc(CC2CC2)nc2c1CCNCC2)Cc1cnccn1
• InChI: InChI=1S/C18H24N6/c1-24(12-14-11-20-8-9-21-14)18-15-4-6-19-7-5-16(15)22-17(23-18)10-13-2-3-13/h8-9,11,13,19H,2-7,10,12H2,1H3
• InChIKey: OJGRWXARBKEUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7131712
• LogD (pH = 7.4): -0.50690264
• Log P: 1.6134281
• Molar Refractivity: 94.5745 cm^3
• Polarizability: 35.72243 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -1.19
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5