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

• ChemBase ID: 744743
• Molecular Formular: C14H20N6S
• Molecular Mass: 304.4138
• Monoisotopic Mass: 304.14701567
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1nc(sc1)N
• Canonical SMILES: Cc1nc(NCCc2csc(n2)N)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H20N6S/c1-9-18-12-4-6-16-5-3-11(12)13(19-9)17-7-2-10-8-21-14(15)20-10/h8,16H,2-7H2,1H3,(H2,15,20)(H,17,18,19)
• InChIKey: KFQZXQAVKQKCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.935097
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2549257
• LogD (pH = 7.4): -0.9221603
• Log P: 1.2105263
• Molar Refractivity: 86.7607 cm^3
• Polarizability: 31.571035 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -1.3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4