2-methyl-7-(6-methylpyridazin-3-yl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 659682
• Molecular Formular: C18H24N6S
• Molecular Mass: 356.48836
• Monoisotopic Mass: 356.1783158
• SMILES: c1(c2c(nc(n1)C)CCN(c1nnc(cc1)C)CC2)NC1CCSC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CSCC1)c1ccc(nn1)C
• InChI: InChI=1S/C18H24N6S/c1-12-3-4-17(23-22-12)24-8-5-15-16(6-9-24)19-13(2)20-18(15)21-14-7-10-25-11-14/h3-4,14H,5-11H2,1-2H3,(H,19,20,21)
• InChIKey: QHOVIJFASYNVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.465134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1261634
• LogD (pH = 7.4): 2.055247
• Log P: 2.0967088
• Molar Refractivity: 106.7351 cm^3
• Polarizability: 38.33755 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.27
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 3