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

• ChemBase ID: 751264
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c12n(cc(n1)CNc1[nH]c(=O)c3c(n1)CCNCC3)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNc1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C15H18N6OS/c1-9-7-21-8-10(18-15(21)23-9)6-17-14-19-12-3-5-16-4-2-11(12)13(22)20-14/h7-8,16H,2-6H2,1H3,(H2,17,19,20,22)
• InChIKey: HNRDNYPIXYEYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2-[({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2-{[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.824672
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9850986
• LogD (pH = 7.4): -1.8691658
• Log P: -0.68332595
• Molar Refractivity: 100.81 cm^3
• Polarizability: 33.250076 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.01
• LOG S: -2.92
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 3