3-methyl-1-(4-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-2-en-1-one

• ChemBase ID: 652689
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: n1nc(c(s1)CNc1c2c(ncn1)CCN(C(=O)C=C(C)C)CC2)C
• Canonical SMILES: CC(=CC(=O)N1CCc2c(CC1)ncnc2NCc1snnc1C)C
• InChI: InChI=1S/C17H22N6OS/c1-11(2)8-16(24)23-6-4-13-14(5-7-23)19-10-20-17(13)18-9-15-12(3)21-22-25-15/h8,10H,4-7,9H2,1-3H3,(H,18,19,20)
• InChIKey: BKWCLHNPUBQXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-2-en-1-one
• IUPAC Traditional name: 3-methyl-1-(4-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-2-en-1-one
• Synonyms: 7-(3-methylbut-2-enoyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.441082
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5546901
• LogD (pH = 7.4): 1.6062454
• Log P: 1.6069449
• Molar Refractivity: 101.4197 cm^3
• Polarizability: 36.645947 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.49
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 4